diff --git a/.gitmodules b/.gitmodules
index e53da98527ecb9e696a4659f0c5815eba563b3a6..aa7912ccacd3da186adcff7a207f1a12a924e96e 100644
--- a/.gitmodules
+++ b/.gitmodules
@@ -11,18 +11,6 @@
[submodule "gui/crystcif-parse"]
path = gui/crystcif-parse
url = https://github.com/stur86/crystcif-parse.git
-[submodule "dependencies/parsers/electronic"]
- path = dependencies/parsers/electronic
- url = https://github.com/nomad-coe/electronic-parsers.git
-[submodule "dependencies/parsers/atomistic"]
- path = dependencies/parsers/atomistic
- url = https://github.com/nomad-coe/atomistic-parsers.git
-[submodule "dependencies/parsers/workflow"]
- path = dependencies/parsers/workflow
- url = https://github.com/nomad-coe/workflow-parsers.git
-[submodule "dependencies/parsers/database"]
- path = dependencies/parsers/database
- url = https://github.com/nomad-coe/database-parsers.git
[submodule "examples/plugins/schema"]
path = examples/plugins/schema
url = https://github.com/nomad-coe/nomad-schema-plugin-example.git
@@ -32,9 +20,6 @@
[submodule "examples/plugins/normalizer"]
path = examples/plugins/normalizer
url = https://github.com/nomad-coe/nomad-normalizer-plugin-example.git
-[submodule "dependencies/parsers/simulation"]
- path = dependencies/parsers/simulation
- url = https://github.com/nomad-coe/simulation-parsers.git
[submodule "dependencies/parsers/example"]
path = dependencies/parsers/example
url = https://github.com/nomad-coe/nomad-parser-example.git
diff --git a/MANIFEST.in b/MANIFEST.in
index 73b9d1b69d680e40873f67ce03478de06acbbc53..25ee27adfbc30d7269606172c46d8cc94568e359 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -10,15 +10,5 @@ exclude nomad/app/static/gui/artifact.js
include dependencies/nomad-dos-fingerprints/README.md
recursive-include dependencies/nomad-dos-fingerprints/nomad_dos_fingerprints *.py
-include dependencies/parsers/atomistic/README.md
-recursive-include dependencies/parsers/atomistic/atomisticparsers *.py nomad_plugin.yaml
-include dependencies/parsers/database/README.md
-recursive-include dependencies/parsers/database/databaseparsers *.py nomad_plugin.yaml
include dependencies/parsers/eelsdb/README.md
recursive-include dependencies/parsers/eelsdb/eelsdbparser *.py nomad_plugin.yaml
-include dependencies/parsers/electronic/README.md
-recursive-include dependencies/parsers/electronic/electronicparsers *.py *.json nomad_plugin.yaml
-include dependencies/parsers/workflow/README.md
-recursive-include dependencies/parsers/workflow/workflowparsers *.py nomad_plugin.yaml
-include dependencies/parsers/simulation/README.md
-recursive-include dependencies/parsers/simulation/simulationparsers *.py
diff --git a/default_plugins.txt b/default_plugins.txt
index aa8012f975deb976b180e9c6abbe4cffb38168a7..c038db129c6142b1ea28e21865bb3d82c63a189c 100644
--- a/default_plugins.txt
+++ b/default_plugins.txt
@@ -11,3 +11,7 @@ git+https://github.com/nomad-coe/nomad-normalizer-plugin-soap.git@develop
git+https://github.com/nomad-coe/nomad-normalizer-plugin-spectra.git@develop
git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@develop
git+https://github.com/nomad-coe/nomad-normalizer-plugin-simulation-workflow.git@develop
+git+https://github.com/nomad-coe/electronic-parsers.git@91bd91814eb3c663ac6dc64730f0fa1bee503ea9
+git+https://github.com/nomad-coe/atomistic-parsers.git@6e907aa4da0767d23450ff472118e63799101788
+git+https://github.com/nomad-coe/workflow-parsers.git@872eabb8dd53584278df26519a72d63652bad098
+git+https://github.com/nomad-coe/database-parsers.git@a82707377bd59f244739772803337c3a09615948
diff --git a/dependencies/parsers/atomistic b/dependencies/parsers/atomistic
deleted file mode 160000
index 8e9e6d02435ac27af6bc199bd55b6528d484c36d..0000000000000000000000000000000000000000
--- a/dependencies/parsers/atomistic
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit 8e9e6d02435ac27af6bc199bd55b6528d484c36d
diff --git a/dependencies/parsers/database b/dependencies/parsers/database
deleted file mode 160000
index de625abc45b0d3e6d6dc648d0482db44836df3c8..0000000000000000000000000000000000000000
--- a/dependencies/parsers/database
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit de625abc45b0d3e6d6dc648d0482db44836df3c8
diff --git a/dependencies/parsers/electronic b/dependencies/parsers/electronic
deleted file mode 160000
index 97e51b06065db72782533c01a867d808cd6ec009..0000000000000000000000000000000000000000
--- a/dependencies/parsers/electronic
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit 97e51b06065db72782533c01a867d808cd6ec009
diff --git a/dependencies/parsers/simulation b/dependencies/parsers/simulation
deleted file mode 160000
index 6c351b50b24b83ebdb873eba7491460be3abe747..0000000000000000000000000000000000000000
--- a/dependencies/parsers/simulation
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit 6c351b50b24b83ebdb873eba7491460be3abe747
diff --git a/dependencies/parsers/workflow b/dependencies/parsers/workflow
deleted file mode 160000
index c25d2cbbbe15f7f36d2f0727b0c53b276248c6ac..0000000000000000000000000000000000000000
--- a/dependencies/parsers/workflow
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit c25d2cbbbe15f7f36d2f0727b0c53b276248c6ac
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index c9eff2fed6756a53afae1dd1734c1550a277137d..6962daea15e51f88b37e5025f41b919fda5cde7d 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -5596,6 +5596,346 @@ window.nomadArtifacts = {
"repeats": false,
"suggestion": true
},
+ "data.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.inputs.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.outputs.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.tasks.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.tasks.inputs.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.tasks.outputs.name#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.results.n_calculations#simulationworkflowschema.general.SimulationWorkflow": {
+ "name": "n_calculations",
+ "description": "Number of calculations in workflow.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.SimulationWorkflow"
+ },
+ "data.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.inputs.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.outputs.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.tasks.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.tasks.inputs.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.tasks.outputs.name#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.results.n_calculations#simulationworkflowschema.general.ParallelSimulation": {
+ "name": "n_calculations",
+ "description": "Number of calculations in workflow.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.ParallelSimulation"
+ },
+ "data.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.inputs.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.outputs.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.tasks.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.tasks.inputs.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.tasks.outputs.name#simulationworkflowschema.general.SerialSimulation": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.results.n_calculations#simulationworkflowschema.general.SerialSimulation": {
+ "name": "n_calculations",
+ "description": "Number of calculations in workflow.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.SerialSimulation"
+ },
+ "data.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.inputs.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.outputs.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.tasks.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "A name of the task. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.tasks.inputs.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.tasks.outputs.name#simulationworkflowschema.general.BeyondDFT": {
+ "name": "name",
+ "description": "Name of the link. Will be used as a label for the input or output in workflow representations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "aggregatable": true,
+ "dynamic": true,
+ "repeats": true,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
+ "data.results.n_calculations#simulationworkflowschema.general.BeyondDFT": {
+ "name": "n_calculations",
+ "description": "Number of calculations in workflow.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": [],
+ "aggregatable": false,
+ "dynamic": true,
+ "repeats": false,
+ "schema": "simulationworkflowschema.general.BeyondDFT"
+ },
"results.material": {
"name": "material",
"description": "\n Section containing information on the material composition and structure.\n ",
diff --git a/gui/tests/env.js b/gui/tests/env.js
index 6f98f430029d816e280faffb16174630234690ff..5c4b3f48b0a52cba997a9982cf19ae7daa6eadf8 100644
--- a/gui/tests/env.js
+++ b/gui/tests/env.js
@@ -2642,11 +2642,238 @@ window.nomadEnv = {
"nomad_porous_materials.normalizers:porositynormalizer"
],
"include": [
- "schema/simulation/run",
- "schema/simulation/workflow",
- "parsers/vasp"
+ "runschema:run_schema_entry_point",
+ "simulationworkflowschema:simulationworkflow_schema_entry_point",
+ "electronicparsers:vasp_parser_entry_point"
],
"options": {
+ "atomisticparsers:amber_parser_entry_point": {
+ "id": "atomisticparsers:amber_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/amber",
+ "description": "NOMAD parser for AMBER.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/amber"
+ ],
+ "mainfile_contents_re": "\\s*Amber\\s[0-9]+\\s[A-Z]+\\s*[0-9]+",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:asap_parser_entry_point": {
+ "id": "atomisticparsers:asap_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/asap",
+ "description": "NOMAD parser for ASAP.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/asap"
+ ],
+ "mainfile_name_re": ".*.traj$",
+ "mainfile_mime_re": "application/octet-stream",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:bopfox_parser_entry_point": {
+ "id": "atomisticparsers:bopfox_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/bopfox",
+ "description": "NOMAD parser for BOPFOX.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/bopfox"
+ ],
+ "mainfile_contents_re": "\\-+\\s+BOPfox \\(v",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:dftbplus_parser_entry_point": {
+ "id": "atomisticparsers:dftbplus_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/dftbplus",
+ "description": "NOMAD parser for DFTBPLUS.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/dftbplus"
+ ],
+ "mainfile_contents_re": "\\| DFTB\\+",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "text/.*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:dlpoly_parser_entry_point": {
+ "id": "atomisticparsers:dlpoly_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/dl-poly",
+ "description": "NOMAD parser for DLPOLY.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/dl-poly"
+ ],
+ "mainfile_contents_re": "\\*\\*\\s+DL_POLY.+\\*\\*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:gromacs_parser_entry_point": {
+ "id": "atomisticparsers:gromacs_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gromacs",
+ "description": "NOMAD parser for GROMACS.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gromacs"
+ ],
+ "mainfile_contents_re": "gmx mdrun, (VERSION|version)[\\s\\S]*Input Parameters:",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:gromos_parser_entry_point": {
+ "id": "atomisticparsers:gromos_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gromos",
+ "description": "NOMAD parser for GROMOS.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gromos"
+ ],
+ "mainfile_contents_re": "Bugreports to http://www.gromos.net",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:gulp_parser_entry_point": {
+ "id": "atomisticparsers:gulp_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gulp",
+ "description": "NOMAD parser for GULP.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gulp"
+ ],
+ "mainfile_contents_re": "\\s*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\s*\\s*\\*\\s*GENERAL UTILITY LATTICE PROGRAM\\s*\\*\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:h5md_parser_entry_point": {
+ "id": "atomisticparsers:h5md_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/h5md",
+ "description": "NOMAD parser for H5MD.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/h5md"
+ ],
+ "mainfile_name_re": "^.*\\.(h5|hdf5)$",
+ "mainfile_mime_re": "(application/x-hdf)",
+ "mainfile_alternative": false,
+ "mainfile_contents_dict": {
+ "__has_all_keys": [
+ "h5md"
+ ]
+ },
+ "supported_compressions": []
+ },
+ "atomisticparsers:lammps_parser_entry_point": {
+ "id": "atomisticparsers:lammps_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/lammps",
+ "description": "NOMAD parser for LAMMPS.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/lammps"
+ ],
+ "mainfile_contents_re": "^LAMMPS\\s+\\(.+\\)",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:libatoms_parser_entry_point": {
+ "id": "atomisticparsers:libatoms_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/lib-atoms",
+ "description": "NOMAD parser for LIBATOMS.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/lib-atoms"
+ ],
+ "mainfile_contents_re": "\\s*<GAP_params\\s",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:namd_parser_entry_point": {
+ "id": "atomisticparsers:namd_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/namd",
+ "description": "NOMAD parser for NAMD.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/namd"
+ ],
+ "mainfile_contents_re": "\\s*Info:\\s*NAMD\\s*[0-9.]+\\s*for\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "text/.*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:tinker_parser_entry_point": {
+ "id": "atomisticparsers:tinker_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/tinker",
+ "description": "NOMAD parser for TINKER.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/tinker"
+ ],
+ "mainfile_contents_re": "TINKER --- Software Tools for Molecular Design",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "atomisticparsers:xtb_parser_entry_point": {
+ "id": "atomisticparsers:xtb_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/xtb",
+ "description": "NOMAD parser for XTB.",
+ "plugin_package": "atomisticparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/xtb"
+ ],
+ "mainfile_contents_re": "x T B\\s+\\|\\s+\\|\\s+=",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
"bandstructurenormalizer:bandstructure_normalizer_entry_point": {
"id": "bandstructurenormalizer:bandstructure_normalizer_entry_point",
"entry_point_type": "normalizer",
@@ -2654,6 +2881,22 @@ window.nomadEnv = {
"description": "Normalizer for the band structure data.",
"plugin_package": "bandstructurenormalizer"
},
+ "databaseparsers:openkim_parser_entry_point": {
+ "id": "databaseparsers:openkim_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/openkim",
+ "description": "NOMAD parser for OPENKIM.",
+ "plugin_package": "databaseparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/openkim"
+ ],
+ "mainfile_contents_re": "openkim|OPENKIM|OpenKIM",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "(application/json)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
"dosnormalizer:dos_normalizer_entry_point": {
"id": "dosnormalizer:dos_normalizer_entry_point",
"entry_point_type": "normalizer",
@@ -2661,6 +2904,707 @@ window.nomadEnv = {
"description": "Normalizer for the DOS data.",
"plugin_package": "dosnormalizer"
},
+ "electronicparsers:abacus_parser_entry_point": {
+ "id": "electronicparsers:abacus_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/abacus",
+ "description": "NOMAD parser for ABACUS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/abacus"
+ ],
+ "mainfile_contents_re": "\\s*\\n\\s*WELCOME TO ABACUS",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:abinit_parser_entry_point": {
+ "id": "electronicparsers:abinit_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/abinit",
+ "description": "NOMAD parser for ABINIT.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/abinit"
+ ],
+ "mainfile_contents_re": "^\\n*\\.Version\\s*[0-9.]*\\s*of ABINIT\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:ams_parser_entry_point": {
+ "id": "electronicparsers:ams_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/ams",
+ "description": "NOMAD parser for AMS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/ams"
+ ],
+ "mainfile_contents_re": "\\* +\\| +A M S +\\| +\\*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:atk_parser_entry_point": {
+ "id": "electronicparsers:atk_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/atk",
+ "description": "NOMAD parser for ATK.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/atk"
+ ],
+ "mainfile_name_re": "^.*\\.nc",
+ "mainfile_mime_re": "application/octet-stream",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:bigdft_parser_entry_point": {
+ "id": "electronicparsers:bigdft_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/bigdft",
+ "description": "NOMAD parser for BIGDFT.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/bigdft"
+ ],
+ "mainfile_contents_re": "\\|_____\\|__:__\\|__:__\\|_____\\|_____\\|___ BBBBB i g g\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:castep_parser_entry_point": {
+ "id": "electronicparsers:castep_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/castep",
+ "description": "NOMAD parser for CASTEP.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/castep"
+ ],
+ "mainfile_contents_re": "\\s\\|\\s*CCC\\s*AA\\s*SSS\\s*TTTTT\\s*EEEEE\\s*PPPP\\s*\\|\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:charmm_parser_entry_point": {
+ "id": "electronicparsers:charmm_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/charmm",
+ "description": "NOMAD parser for CHARMM.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/charmm"
+ ],
+ "mainfile_contents_re": "\\s*Chemistry\\s*at\\s*HARvard\\s*Macromolecular\\s*Mechanics\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "text/.*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:cp2k_parser_entry_point": {
+ "id": "electronicparsers:cp2k_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/cp2k",
+ "description": "NOMAD parser for CP2K.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/cp2k"
+ ],
+ "mainfile_contents_re": "\\*\\*\\*\\* \\*\\*\\*\\* \\*\\*\\*\\*\\*\\* \\*\\* PROGRAM STARTED AT\\s.*\\n \\*\\*\\*\\*\\* \\*\\* \\*\\*\\* \\*\\*\\* \\*\\* PROGRAM STARTED ON\\s*.*\\n \\*\\* \\*\\*\\*\\* \\*\\*\\*\\*\\*\\* PROGRAM STARTED BY .*\\n \\*\\*\\*\\*\\* \\*\\* \\*\\* \\*\\* \\*\\* PROGRAM PROCESS ID .*\\n \\*\\*\\*\\* \\*\\* \\*\\*\\*\\*\\*\\*\\* \\*\\* PROGRAM STARTED IN .*\\n",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:cpmd_parser_entry_point": {
+ "id": "electronicparsers:cpmd_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/cpmd",
+ "description": "NOMAD parser for CPMD.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/cpmd"
+ ],
+ "mainfile_contents_re": "\\*\\*\\* \\*\\* \\*\\*\\* \\*\\* \\*\\*\\*\\* \\*\\* \\*\\* \\*\\*\\*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:crystal_parser_entry_point": {
+ "id": "electronicparsers:crystal_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/crystal",
+ "description": "NOMAD parser for CRYSTAL.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/crystal"
+ ],
+ "mainfile_contents_re": "(\\r?\\n \\*\\s+CRYSTAL[\\d]+\\s+\\*\\r?\\n \\*\\s*[a-zA-Z]+ : \\d+[\\.\\d+]*)",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:dmol3_parser_entry_point": {
+ "id": "electronicparsers:dmol3_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/dmol",
+ "description": "NOMAD parser for DMOL3.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/dmol"
+ ],
+ "mainfile_contents_re": "Materials Studio DMol\\^3",
+ "mainfile_name_re": ".*\\.outmol",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:edmft_parser_entry_point": {
+ "id": "electronicparsers:edmft_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/edmft",
+ "description": "NOMAD parser for EDMFT.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/edmft"
+ ],
+ "mainfile_contents_re": "\\-\\-\\-\\s*Preparing GF calculation\\s*\\-\\-\\-",
+ "mainfile_name_re": "^.*\\.(out)$",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:elk_parser_entry_point": {
+ "id": "electronicparsers:elk_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/elk",
+ "description": "NOMAD parser for ELK.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/elk"
+ ],
+ "mainfile_contents_re": "\\| Elk version [0-9.a-zA-Z]+ started \\|",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:exciting_parser_entry_point": {
+ "id": "electronicparsers:exciting_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/exciting",
+ "description": "NOMAD parser for EXCITING.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/exciting"
+ ],
+ "mainfile_contents_re": "EXCITING.*started[\\s\\S]+?All units are atomic ",
+ "mainfile_name_re": "^.*.OUT(\\.[^/]*)?$",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:fhiaims_parser_entry_point": {
+ "id": "electronicparsers:fhiaims_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/fhi-aims",
+ "description": "NOMAD parser for FHIAIMS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/fhi-aims"
+ ],
+ "mainfile_contents_re": "^(.*\\n)*?\\s*Invoking FHI-aims \\.\\.\\.",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:fleur_parser_entry_point": {
+ "id": "electronicparsers:fleur_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/fleur",
+ "description": "NOMAD parser for FLEUR.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/fleur"
+ ],
+ "mainfile_contents_re": "This output is generated by fleur.|\\<fleurOutput",
+ "mainfile_name_re": ".*[^/]*\\.xml[^/]*",
+ "mainfile_mime_re": "(application/.*)|(text/.*)",
+ "mainfile_alternative": true,
+ "supported_compressions": []
+ },
+ "electronicparsers:fplo_parser_entry_point": {
+ "id": "electronicparsers:fplo_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/fplo",
+ "description": "NOMAD parser for FPLO.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/fplo"
+ ],
+ "mainfile_contents_re": "\\s*\\|\\s*FULL-POTENTIAL LOCAL-ORBITAL MINIMUM BASIS BANDSTRUCTURE CODE\\s*\\|\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "text/.*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:gamess_parser_entry_point": {
+ "id": "electronicparsers:gamess_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gamess",
+ "description": "NOMAD parser for GAMESS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gamess"
+ ],
+ "mainfile_contents_re": "\\s*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\**\\s*\\s*\\*\\s*GAMESS VERSION =\\s*(.*)\\*\\s*\\s*\\*\\s*FROM IOWA STATE UNIVERSITY\\s*\\*\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:gaussian_parser_entry_point": {
+ "id": "electronicparsers:gaussian_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gaussian",
+ "description": "NOMAD parser for GAUSSIAN.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gaussian"
+ ],
+ "mainfile_contents_re": "\\s*Cite this work as:\\s*Gaussian [0-9]+, Revision [A-Za-z0-9\\.]*,",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:gpaw_parser_entry_point": {
+ "id": "electronicparsers:gpaw_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/gpaw",
+ "description": "NOMAD parser for GPAW.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/gpaw"
+ ],
+ "mainfile_name_re": "^.*\\.(gpw2|gpw)$",
+ "mainfile_mime_re": "application/(x-tar|octet-stream)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:magres_parser_entry_point": {
+ "id": "electronicparsers:magres_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/magres",
+ "description": "NOMAD parser for MAGRES.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/magres"
+ ],
+ "mainfile_contents_re": "\\$magres-abinitio-v(\\d\\.)+",
+ "mainfile_name_re": "^.*\\.magres",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:molcas_parser_entry_point": {
+ "id": "electronicparsers:molcas_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/molcas",
+ "description": "NOMAD parser for MOLCAS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/molcas"
+ ],
+ "mainfile_contents_re": "M O L C A S",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:mopac_parser_entry_point": {
+ "id": "electronicparsers:mopac_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/mopac",
+ "description": "NOMAD parser for MOPAC.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/mopac"
+ ],
+ "mainfile_contents_re": "\\s*\\*\\*\\s*MOPAC\\s*([0-9a-zA-Z\\.]*)\\s*\\*\\*\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "text/.*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:nwchem_parser_entry_point": {
+ "id": "electronicparsers:nwchem_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/nwchem",
+ "description": "NOMAD parser for NWCHEM.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/nwchem"
+ ],
+ "mainfile_contents_re": "Northwest Computational Chemistry Package \\(NWChem\\) (\\d+\\.)+\\d+",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:ocean_parser_entry_point": {
+ "id": "electronicparsers:ocean_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/ocean",
+ "description": "NOMAD parser for OCEAN.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/ocean"
+ ],
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "(application/.*)|(text/.*)",
+ "mainfile_alternative": false,
+ "mainfile_contents_dict": {
+ "__has_all_keys": [
+ "bse",
+ "structure",
+ "screen",
+ "calc"
+ ]
+ },
+ "supported_compressions": []
+ },
+ "electronicparsers:octopus_parser_entry_point": {
+ "id": "electronicparsers:octopus_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/octopus",
+ "description": "NOMAD parser for OCTOPUS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/octopus"
+ ],
+ "mainfile_contents_re": "\\|0\\) ~ \\(0\\) \\|",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:onetep_parser_entry_point": {
+ "id": "electronicparsers:onetep_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/onetep",
+ "description": "NOMAD parser for ONETEP.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/onetep"
+ ],
+ "mainfile_contents_re": "####### # # ####### ####### ####### ######",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:openmx_parser_entry_point": {
+ "id": "electronicparsers:openmx_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/openmx",
+ "description": "NOMAD parser for OPENMX.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/openmx"
+ ],
+ "mainfile_contents_re": "^\\*{59}\\s+\\*{59}\\s+This calculation was performed by OpenMX",
+ "mainfile_name_re": ".*\\.out$",
+ "mainfile_mime_re": "(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:orca_parser_entry_point": {
+ "id": "electronicparsers:orca_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/orca",
+ "description": "NOMAD parser for ORCA.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/orca"
+ ],
+ "mainfile_contents_re": "\\s+\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\**\\s*\\s+\\* O R C A \\*\\s*\\s+\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\*\\**\\s*\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:psi4_parser_entry_point": {
+ "id": "electronicparsers:psi4_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/psi4",
+ "description": "NOMAD parser for PSI4.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/psi4"
+ ],
+ "mainfile_contents_re": "Psi4: An Open-Source Ab Initio Electronic Structure Package",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:qball_parser_entry_point": {
+ "id": "electronicparsers:qball_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/qball",
+ "description": "NOMAD parser for QBALL.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/qball"
+ ],
+ "mainfile_contents_re": "qball",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": [
+ "gz",
+ "bz2",
+ "xz"
+ ]
+ },
+ "electronicparsers:qbox_parser_entry_point": {
+ "id": "electronicparsers:qbox_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/qbox",
+ "description": "NOMAD parser for QBOX.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/qbox"
+ ],
+ "mainfile_contents_re": "http://qboxcode.org",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "(application/xml)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:quantumespresso_parser_entry_point": {
+ "id": "electronicparsers:quantumespresso_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/quantumespresso",
+ "description": "NOMAD parser for QUANTUMESPRESSO.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/quantumespresso"
+ ],
+ "mainfile_contents_re": "(Program PWSCF.*starts)|(Current dimensions of program PWSCF are)",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": [
+ "gz",
+ "bz2",
+ "xz"
+ ]
+ },
+ "electronicparsers:siesta_parser_entry_point": {
+ "id": "electronicparsers:siesta_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/siesta",
+ "description": "NOMAD parser for SIESTA.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/siesta"
+ ],
+ "mainfile_contents_re": "(Siesta Version: siesta-|SIESTA [0-9]\\.[0-9]\\.[0-9])|(\\*\\s*WELCOME TO SIESTA\\s*\\*)",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:soliddmft_parser_entry_point": {
+ "id": "electronicparsers:soliddmft_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/soliddmft",
+ "description": "NOMAD parser for SOLIDDMFT.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/soliddmft"
+ ],
+ "mainfile_name_re": "^.*\\.(h5|hdf5)$",
+ "mainfile_mime_re": "(application/x-hdf)",
+ "mainfile_alternative": false,
+ "mainfile_contents_dict": {
+ "__has_all_keys": [
+ "dft_input",
+ "DMFT_input",
+ "DMFT_results"
+ ]
+ },
+ "supported_compressions": []
+ },
+ "electronicparsers:tbstudio_parser_entry_point": {
+ "id": "electronicparsers:tbstudio_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/tbstudio",
+ "description": "NOMAD parser for TBSTUDIO.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/tbstudio"
+ ],
+ "mainfile_contents_re": "\"ApplicationFullName\": \"Tight Binding Studio\"",
+ "mainfile_name_re": ".*\\.tbm",
+ "mainfile_mime_re": "(application/json)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:turbomole_parser_entry_point": {
+ "id": "electronicparsers:turbomole_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/turbomole",
+ "description": "NOMAD parser for TURBOMOLE.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/turbomole"
+ ],
+ "mainfile_contents_re": "Copyright \\(C\\) [0-9]+ TURBOMOLE GmbH, Karlsruhe",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:vasp_parser_entry_point": {
+ "id": "electronicparsers:vasp_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/vasp",
+ "description": "NOMAD parser for VASP.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/vasp"
+ ],
+ "mainfile_contents_re": "^\\s*<\\?xml version=\"1\\.0\" encoding=\"ISO-8859-1\"\\?>\\s*?\\s*<modeling>?\\s*<generator>?\\s*<i name=\"program\" type=\"string\">\\s*vasp\\s*</i>?|^\\svasp[\\.\\d]+.+?(?:\\(build|complex)[\\s\\S]+?executed on",
+ "mainfile_name_re": ".*[^/]*xml[^/]*",
+ "mainfile_mime_re": "(application/.*)|(text/.*)",
+ "mainfile_alternative": true,
+ "supported_compressions": [
+ "gz",
+ "bz2",
+ "xz"
+ ]
+ },
+ "electronicparsers:w2dynamics_parser_entry_point": {
+ "id": "electronicparsers:w2dynamics_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/w2dynamics",
+ "description": "NOMAD parser for W2DYNAMICS.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/w2dynamics"
+ ],
+ "mainfile_name_re": "^.*\\.(h5|hdf5)$",
+ "mainfile_mime_re": "(application/x-hdf)",
+ "mainfile_alternative": false,
+ "mainfile_contents_dict": {
+ "__has_all_keys": [
+ ".axes",
+ ".config",
+ ".quantities"
+ ]
+ },
+ "supported_compressions": []
+ },
+ "electronicparsers:wannier90_parser_entry_point": {
+ "id": "electronicparsers:wannier90_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/wannier90",
+ "description": "NOMAD parser for WANNIER90.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/wannier90"
+ ],
+ "mainfile_contents_re": "\\|\\s*WANNIER90\\s*\\|",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "electronicparsers:wien2k_parser_entry_point": {
+ "id": "electronicparsers:wien2k_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/wien2k",
+ "description": "NOMAD parser for WIEN2K.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/wien2k"
+ ],
+ "mainfile_contents_re": "\\s*---------\\s*:ITE[0-9]+:\\s*[0-9]+\\.\\s*ITERATION\\s*---------",
+ "mainfile_name_re": ".*\\.scf$",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": true,
+ "supported_compressions": []
+ },
+ "electronicparsers:yambo_parser_entry_point": {
+ "id": "electronicparsers:yambo_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/yambo",
+ "description": "NOMAD parser for YAMBO.",
+ "plugin_package": "electronicparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/yambo"
+ ],
+ "mainfile_contents_re": "Build.+\\s+http://www\\.yambo-code\\.org",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
"example_uploads/1_basic_examples/1_theory": {
"id": "example_uploads/1_basic_examples/1_theory",
"entry_point_type": "example_upload",
@@ -3473,152 +4417,32 @@ window.nomadEnv = {
"filters_locked": {
"results.material.topology.label": "MOF"
},
- "search_syntaxes": {
- "exclude": [
- "free_text"
- ]
- }
- }
- },
- "nomad_porous_materials.normalizers:porositynormalizer": {
- "id": "nomad_porous_materials.normalizers:porositynormalizer",
- "entry_point_type": "normalizer",
- "name": "PorosityNormalizer",
- "description": "\n Normalizer that automatically extracts properties from porous\n materials.\n ",
- "plugin_package": "nomad_porous_materials"
- },
- "nomad_simulations.schema_packages:nomad_simulations_plugin": {
- "id": "nomad_simulations.schema_packages:nomad_simulations_plugin",
- "entry_point_type": "schema_package",
- "name": "NOMADSimulations",
- "description": "A NOMAD plugin for FAIR schemas for simulation data.",
- "plugin_package": "nomad_simulations"
- },
- "parsers/abacus": {
- "plugin_type": "parser",
- "id": "parsers/abacus",
- "name": "parsers/abacus",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/abacus"
- },
- "parsers/abinit": {
- "plugin_type": "parser",
- "id": "parsers/abinit",
- "name": "parsers/abinit",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/abinit"
- },
- "parsers/aflow": {
- "plugin_type": "parser",
- "id": "parsers/aflow",
- "name": "parsers/aflow",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/aflow"
- },
- "parsers/amber": {
- "plugin_type": "parser",
- "id": "parsers/amber",
- "name": "parsers/amber",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/amber"
- },
- "parsers/ams": {
- "plugin_type": "parser",
- "id": "parsers/ams",
- "name": "parsers/ams",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/ams"
- },
- "parsers/asap": {
- "plugin_type": "parser",
- "id": "parsers/asap",
- "name": "parsers/asap",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/asap"
- },
- "parsers/asr": {
- "plugin_type": "parser",
- "id": "parsers/asr",
- "name": "parsers/asr",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/asr"
- },
- "parsers/atk": {
- "plugin_type": "parser",
- "id": "parsers/atk",
- "name": "parsers/atk",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/atk"
- },
- "parsers/atomate": {
- "plugin_type": "parser",
- "id": "parsers/atomate",
- "name": "parsers/atomate",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/automate"
- },
- "parsers/bigdft": {
- "plugin_type": "parser",
- "id": "parsers/bigdft",
- "name": "parsers/bigdft",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/bigdft"
- },
- "parsers/bopfox": {
- "plugin_type": "parser",
- "id": "parsers/bopfox",
- "name": "parsers/bopfox",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/bobfox"
+ "search_syntaxes": {
+ "exclude": [
+ "free_text"
+ ]
+ }
+ }
},
- "parsers/castep": {
- "plugin_type": "parser",
- "id": "parsers/castep",
- "name": "parsers/castep",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/castep"
+ "nomad_porous_materials.normalizers:porositynormalizer": {
+ "id": "nomad_porous_materials.normalizers:porositynormalizer",
+ "entry_point_type": "normalizer",
+ "name": "PorosityNormalizer",
+ "description": "\n Normalizer that automatically extracts properties from porous\n materials.\n ",
+ "plugin_package": "nomad_porous_materials"
},
- "parsers/charmm": {
- "plugin_type": "parser",
- "id": "parsers/charmm",
- "name": "parsers/charmm",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/charmm"
+ "nomad_simulations.schema_packages:nomad_simulations_plugin": {
+ "id": "nomad_simulations.schema_packages:nomad_simulations_plugin",
+ "entry_point_type": "schema_package",
+ "name": "NOMADSimulations",
+ "description": "A NOMAD plugin for FAIR schemas for simulation data.",
+ "plugin_package": "nomad_simulations"
},
"parsers/chemotion/chemotion": {
"plugin_type": "parser",
"id": "parsers/chemotion/chemotion",
"name": "parsers/chemotion"
},
- "parsers/cp2k": {
- "plugin_type": "parser",
- "id": "parsers/cp2k",
- "name": "parsers/cp2k",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/cp2k"
- },
- "parsers/cpmd": {
- "plugin_type": "parser",
- "id": "parsers/cpmd",
- "name": "parsers/cpmd",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/cpmd"
- },
- "parsers/crystal": {
- "plugin_type": "parser",
- "id": "parsers/crystal",
- "name": "parsers/crystal",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/crystal"
- },
- "parsers/dftbplus": {
- "plugin_type": "parser",
- "id": "parsers/dftbplus",
- "name": "parsers/dftbplus",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/dftplus"
- },
- "parsers/dlpoly": {
- "plugin_type": "parser",
- "id": "parsers/dlpoly",
- "name": "parsers/dl-poly",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/dlpoly"
- },
- "parsers/dmol3": {
- "plugin_type": "parser",
- "id": "parsers/dmol3",
- "name": "parsers/dmol",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/dmol3"
- },
- "parsers/edmft": {
- "plugin_type": "parser",
- "id": "parsers/edmft",
- "name": "parsers/edmft",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/edmft"
- },
"parsers/eelsdbparser": {
"plugin_type": "parser",
"id": "parsers/eelsdbparser",
@@ -3631,286 +4455,6 @@ window.nomadEnv = {
"name": "parsers/elabftw",
"plugin_source_code_url": "https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR/-/tree/develop/nomad/parsing/elabftw"
},
- "parsers/elastic": {
- "plugin_type": "parser",
- "id": "parsers/elastic",
- "name": "parsers/elastic",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/elastic"
- },
- "parsers/elk": {
- "plugin_type": "parser",
- "id": "parsers/elk",
- "name": "parsers/elk",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/elk"
- },
- "parsers/exciting": {
- "plugin_type": "parser",
- "id": "parsers/exciting",
- "name": "parsers/exciting",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/exciting"
- },
- "parsers/fhi-aims": {
- "plugin_type": "parser",
- "id": "parsers/fhi-aims",
- "name": "parsers/fhi-aims",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fhiaims"
- },
- "parsers/fhivibes": {
- "plugin_type": "parser",
- "id": "parsers/fhivibes",
- "name": "parsers/fhi-vibes",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/fhivibes"
- },
- "parsers/fleur": {
- "plugin_type": "parser",
- "id": "parsers/fleur",
- "name": "parsers/fleur",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fleur"
- },
- "parsers/fplo": {
- "plugin_type": "parser",
- "id": "parsers/fplo",
- "name": "parsers/fplo",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/fplo"
- },
- "parsers/gamess": {
- "plugin_type": "parser",
- "id": "parsers/gamess",
- "name": "parsers/gamess",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gamess"
- },
- "parsers/gaussian": {
- "plugin_type": "parser",
- "id": "parsers/gaussian",
- "name": "parsers/gaussian",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gaussian"
- },
- "parsers/gpaw": {
- "plugin_type": "parser",
- "id": "parsers/gpaw",
- "name": "parsers/gpaw",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/gpaw"
- },
- "parsers/gromacs": {
- "plugin_type": "parser",
- "id": "parsers/gromacs",
- "name": "parsers/gromacs",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gromacs"
- },
- "parsers/gromos": {
- "plugin_type": "parser",
- "id": "parsers/gromos",
- "name": "parsers/gromos",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gromos"
- },
- "parsers/gulp": {
- "plugin_type": "parser",
- "id": "parsers/gulp",
- "name": "parsers/gulp",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/gulp"
- },
- "parsers/h5md": {
- "plugin_type": "parser",
- "id": "parsers/h5md",
- "name": "parsers/h5md"
- },
- "parsers/lammps": {
- "plugin_type": "parser",
- "id": "parsers/lammps",
- "name": "parsers/lammps",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/lammps"
- },
- "parsers/libatoms": {
- "plugin_type": "parser",
- "id": "parsers/libatoms",
- "name": "parsers/lib-atoms",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/libatoms"
- },
- "parsers/lobster": {
- "plugin_type": "parser",
- "id": "parsers/lobster",
- "name": "parsers/lobster",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/lobster"
- },
- "parsers/magres": {
- "plugin_type": "parser",
- "id": "parsers/magres",
- "name": "parsers/magres",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/magres"
- },
- "parsers/molcas": {
- "plugin_type": "parser",
- "id": "parsers/molcas",
- "name": "parsers/molcas",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/molcas"
- },
- "parsers/mopac": {
- "plugin_type": "parser",
- "id": "parsers/mopac",
- "name": "parsers/mopac",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/mopac"
- },
- "parsers/namd": {
- "plugin_type": "parser",
- "id": "parsers/namd",
- "name": "parsers/namd",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/namd"
- },
- "parsers/nwchem": {
- "plugin_type": "parser",
- "id": "parsers/nwchem",
- "name": "parsers/nwchem",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/nwchem"
- },
- "parsers/ocean": {
- "plugin_type": "parser",
- "id": "parsers/ocean",
- "name": "parsers/ocean",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/ocean"
- },
- "parsers/octopus": {
- "plugin_type": "parser",
- "id": "parsers/octopus",
- "name": "parsers/octopus",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/octopus"
- },
- "parsers/onetep": {
- "plugin_type": "parser",
- "id": "parsers/onetep",
- "name": "parsers/onetep",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/onetep"
- },
- "parsers/openkim": {
- "plugin_type": "parser",
- "id": "parsers/openkim",
- "name": "parsers/openkim",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/databaseparsers/openkim"
- },
- "parsers/openmx": {
- "plugin_type": "parser",
- "id": "parsers/openmx",
- "name": "parsers/openmx",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/openmx"
- },
- "parsers/orca": {
- "plugin_type": "parser",
- "id": "parsers/orca",
- "name": "parsers/orca",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/orca"
- },
- "parsers/phonopy": {
- "plugin_type": "parser",
- "id": "parsers/phonopy",
- "name": "parsers/phonopy",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/phonopy"
- },
- "parsers/psi4": {
- "plugin_type": "parser",
- "id": "parsers/psi4",
- "name": "parsers/psi4",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/psi4"
- },
- "parsers/qball": {
- "plugin_type": "parser",
- "id": "parsers/qball",
- "name": "parsers/qball",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/qball"
- },
- "parsers/qbox": {
- "plugin_type": "parser",
- "id": "parsers/qbox",
- "name": "parsers/qbox",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/qbox"
- },
- "parsers/quantum_espresso_epw": {
- "plugin_type": "parser",
- "id": "parsers/quantum_espresso_epw",
- "name": "parsers/quantumespressoepw",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_epw"
- },
- "parsers/quantum_espresso_phonon": {
- "plugin_type": "parser",
- "id": "parsers/quantum_espresso_phonon",
- "name": "parsers/quantumespressophonon",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_phonon"
- },
- "parsers/quantum_espresso_xspectra": {
- "plugin_type": "parser",
- "id": "parsers/quantum_espresso_xspectra",
- "name": "parsers/quantumespressoxspectra",
- "plugin_source_code_url": "https://github.com/nomad-coe/workflow-parsers/tree/master/workflowparsers/quantum_espresso_xpectra"
- },
- "parsers/quantumespresso": {
- "plugin_type": "parser",
- "id": "parsers/quantumespresso",
- "name": "parsers/quantumespresso",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/quantumespresso"
- },
- "parsers/siesta": {
- "plugin_type": "parser",
- "id": "parsers/siesta",
- "name": "parsers/siesta",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/siesta"
- },
- "parsers/soliddmft": {
- "plugin_type": "parser",
- "id": "parsers/soliddmft",
- "name": "parsers/soliddmft",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/soliddmft"
- },
- "parsers/tbstudio": {
- "plugin_type": "parser",
- "id": "parsers/tbstudio",
- "name": "parsers/tbstudio"
- },
- "parsers/tinker": {
- "plugin_type": "parser",
- "id": "parsers/tinker",
- "name": "parsers/tinker",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/tinker"
- },
- "parsers/turbomole": {
- "plugin_type": "parser",
- "id": "parsers/turbomole",
- "name": "parsers/turbomole",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/turbomole"
- },
- "parsers/vasp": {
- "plugin_type": "parser",
- "id": "parsers/vasp",
- "name": "parsers/vasp",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/vasp"
- },
- "parsers/w2dynamics": {
- "plugin_type": "parser",
- "id": "parsers/w2dynamics",
- "name": "parsers/w2dynamics",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/w2dynamics"
- },
- "parsers/wannier90": {
- "plugin_type": "parser",
- "id": "parsers/wannier90",
- "name": "parsers/wannier90",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/wannier90"
- },
- "parsers/wien2k": {
- "plugin_type": "parser",
- "id": "parsers/wien2k",
- "name": "parsers/wien2k",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/wien2k"
- },
- "parsers/xtb": {
- "plugin_type": "parser",
- "id": "parsers/xtb",
- "name": "parsers/xtb",
- "plugin_source_code_url": "https://github.com/nomad-coe/atomistic-parsers/tree/develop/atomisticparsers/xtb"
- },
- "parsers/yambo": {
- "plugin_type": "parser",
- "id": "parsers/yambo",
- "name": "parsers/yambo",
- "plugin_source_code_url": "https://github.com/nomad-coe/electronic-parsers/tree/develop/electronicparsers/yambo"
- },
"perovskite_solar_cell_database.apps:solar_cells": {
"id": "perovskite_solar_cell_database.apps:solar_cells",
"entry_point_type": "app",
@@ -4624,6 +5168,7 @@ window.nomadEnv = {
"description": "A parser for nexus files.",
"plugin_package": "pynxtools",
"level": 0,
+ "aliases": [],
"mainfile_name_re": ".*\\.nxs",
"mainfile_mime_re": "application/x-hdf5",
"mainfile_alternative": false,
@@ -4677,10 +5222,207 @@ window.nomadEnv = {
"name": "SystemNormalizer",
"description": "Normalizer for the system data.",
"plugin_package": "systemnormalizer"
+ },
+ "workflowparsers:aflow_parser_entry_point": {
+ "id": "workflowparsers:aflow_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/aflow",
+ "description": "NOMAD parser for AFLOW.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/aflow"
+ ],
+ "mainfile_contents_re": "^\\s*\\[AFLOW\\] \\*+\\s*\\[AFLOW\\]\\s*\\[AFLOW\\] .o. .o88o.oooo\\s*\\[AFLOW\\] .888. 888 `` `888\\s*\\[AFLOW\\] .8'888. o888oo 888 .ooooo. oooooooo ooo\\s*\\[AFLOW\\] .8' `888. 888 888 d88' `88b `88.`88. .8'\\s*\\[AFLOW\\] .88ooo8888. 888 888 888 888 `88..]88..8'\\s*\\[AFLOW\\] .8' `888. 888 888 888 888 `888'`888'\\s*\\[AFLOW\\] o88o o8888oo888o o888o `Y8bod8P' `8' `8' .in|^\\s*\\{\\\"aurl\\\"\\:\\\"aflowlib\\.duke\\.edu\\:AFLOWDATA",
+ "mainfile_name_re": ".*aflowlib\\.json.*",
+ "mainfile_mime_re": "(application/json)|(text/.*)",
+ "mainfile_alternative": true,
+ "supported_compressions": [
+ "gz",
+ "bz2",
+ "xz"
+ ]
+ },
+ "workflowparsers:asr_parser_entry_point": {
+ "id": "workflowparsers:asr_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/asr",
+ "description": "NOMAD parser for ASR.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/asr"
+ ],
+ "mainfile_contents_re": "\"name\": \"ASR\"",
+ "mainfile_name_re": ".*archive_.*\\.json",
+ "mainfile_mime_re": "(application/json)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:atomate_parser_entry_point": {
+ "id": "workflowparsers:atomate_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/atomate",
+ "description": "NOMAD parser for ATOMATE.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/atomate"
+ ],
+ "mainfile_contents_re": "\"pymatgen_version\":",
+ "mainfile_name_re": ".*mp.+materials\\.json",
+ "mainfile_mime_re": "(application/json)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:elastic_parser_entry_point": {
+ "id": "workflowparsers:elastic_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/elastic",
+ "description": "NOMAD parser for ELASTIC.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/elastic"
+ ],
+ "mainfile_contents_re": "\\s*Order of elastic constants\\s*=\\s*[0-9]+\\s*",
+ "mainfile_name_re": ".*/INFO_ElaStic",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:fhivibes_parser_entry_point": {
+ "id": "workflowparsers:fhivibes_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/fhivibes",
+ "description": "NOMAD parser for FHIVIBES.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/fhivibes"
+ ],
+ "mainfile_name_re": "^.*\\.(nc)$",
+ "mainfile_mime_re": "(application/x-hdf)",
+ "mainfile_alternative": false,
+ "mainfile_contents_dict": {
+ "__has_all_keys": [
+ "I",
+ "a",
+ "b"
+ ]
+ },
+ "supported_compressions": []
+ },
+ "workflowparsers:lobster_parser_entry_point": {
+ "id": "workflowparsers:lobster_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/lobster",
+ "description": "NOMAD parser for LOBSTER.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/lobster"
+ ],
+ "mainfile_contents_re": "^LOBSTER\\s*v[\\d\\.]+.*",
+ "mainfile_name_re": ".*lobsterout.*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": [
+ "gz",
+ "bz2",
+ "xz"
+ ]
+ },
+ "workflowparsers:phonopy_parser_entry_point": {
+ "id": "workflowparsers:phonopy_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/phonopy",
+ "description": "NOMAD parser for PHONOPY.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/phonopy"
+ ],
+ "mainfile_name_re": "(.*/phonopy-FHI-aims-displacement-0*1/control.in$)|(.*/phon[^/]+yaml)",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:quantum_espresso_epw_parser_entry_point": {
+ "id": "workflowparsers:quantum_espresso_epw_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/quantum_espresso_epw",
+ "description": "NOMAD parser for QUANTUM_ESPRESSO_EPW.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/quantum_espresso_epw"
+ ],
+ "mainfile_contents_re": "Program EPW.+\\s*This program is part of the open-source Quantum ESPRESSO suite",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:quantum_espresso_phonon_parser_entry_point": {
+ "id": "workflowparsers:quantum_espresso_phonon_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/quantum_espresso_phonon",
+ "description": "NOMAD parser for QUANTUM_ESPRESSO_PHONON.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/quantum_espresso_phonon"
+ ],
+ "mainfile_contents_re": "Program PHONON.+\\s*This program is part of the open-source Quantum ESPRESSO suite",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": ".*",
+ "mainfile_alternative": false,
+ "supported_compressions": []
+ },
+ "workflowparsers:quantum_espresso_xspectra_parser_entry_point": {
+ "id": "workflowparsers:quantum_espresso_xspectra_parser_entry_point",
+ "entry_point_type": "parser",
+ "name": "parsers/quantum_espresso_xspectra",
+ "description": "NOMAD parser for QUANTUM_ESPRESSO_XSPECTRA.",
+ "plugin_package": "workflowparsers",
+ "level": 0,
+ "aliases": [
+ "parsers/quantum_espresso_xspectra"
+ ],
+ "mainfile_contents_re": "\\s*Program XSpectra\\s*",
+ "mainfile_name_re": ".*",
+ "mainfile_mime_re": "(application/.*)|(text/.*)",
+ "mainfile_alternative": false,
+ "supported_compressions": []
}
}
},
"plugin_packages": {
+ "atomisticparsers": {
+ "description": "Collection of NOMAD parsers for atomistic codes.",
+ "documentation": null,
+ "entry_points": [
+ "atomisticparsers:amber_parser_entry_point",
+ "atomisticparsers:asap_parser_entry_point",
+ "atomisticparsers:bopfox_parser_entry_point",
+ "atomisticparsers:dftbplus_parser_entry_point",
+ "atomisticparsers:dlpoly_parser_entry_point",
+ "atomisticparsers:gromacs_parser_entry_point",
+ "atomisticparsers:gromos_parser_entry_point",
+ "atomisticparsers:gulp_parser_entry_point",
+ "atomisticparsers:h5md_parser_entry_point",
+ "atomisticparsers:lammps_parser_entry_point",
+ "atomisticparsers:libatoms_parser_entry_point",
+ "atomisticparsers:namd_parser_entry_point",
+ "atomisticparsers:tinker_parser_entry_point",
+ "atomisticparsers:xtb_parser_entry_point"
+ ],
+ "homepage": "https://github.com/nomad-coe/atomistic-parsers",
+ "name": "atomisticparsers",
+ "repository": null,
+ "version": "1.0"
+ },
"bandstructurenormalizer": {
"description": "Band structure normalizer plugin for NOMAD.",
"documentation": null,
@@ -4692,6 +5434,17 @@ window.nomadEnv = {
"repository": null,
"version": "1.0"
},
+ "databaseparsers": {
+ "description": "Collection of NOMAD parsers for databases.",
+ "documentation": null,
+ "entry_points": [
+ "databaseparsers:openkim_parser_entry_point"
+ ],
+ "homepage": "https://github.com/nomad-coe/database-parsers",
+ "name": "databaseparsers",
+ "repository": null,
+ "version": "1.0"
+ },
"dosnormalizer": {
"description": "DOS normalizer plugin for NOMAD.",
"documentation": null,
@@ -4703,6 +5456,58 @@ window.nomadEnv = {
"repository": null,
"version": "1.0"
},
+ "electronicparsers": {
+ "description": "Collection of NOMAD parsers for electronic structure codes.",
+ "documentation": null,
+ "entry_points": [
+ "electronicparsers:abacus_parser_entry_point",
+ "electronicparsers:abinit_parser_entry_point",
+ "electronicparsers:ams_parser_entry_point",
+ "electronicparsers:atk_parser_entry_point",
+ "electronicparsers:bigdft_parser_entry_point",
+ "electronicparsers:castep_parser_entry_point",
+ "electronicparsers:charmm_parser_entry_point",
+ "electronicparsers:cp2k_parser_entry_point",
+ "electronicparsers:cpmd_parser_entry_point",
+ "electronicparsers:crystal_parser_entry_point",
+ "electronicparsers:dmol3_parser_entry_point",
+ "electronicparsers:edmft_parser_entry_point",
+ "electronicparsers:elk_parser_entry_point",
+ "electronicparsers:exciting_parser_entry_point",
+ "electronicparsers:fhiaims_parser_entry_point",
+ "electronicparsers:fleur_parser_entry_point",
+ "electronicparsers:fplo_parser_entry_point",
+ "electronicparsers:gamess_parser_entry_point",
+ "electronicparsers:gaussian_parser_entry_point",
+ "electronicparsers:gpaw_parser_entry_point",
+ "electronicparsers:magres_parser_entry_point",
+ "electronicparsers:molcas_parser_entry_point",
+ "electronicparsers:mopac_parser_entry_point",
+ "electronicparsers:nwchem_parser_entry_point",
+ "electronicparsers:ocean_parser_entry_point",
+ "electronicparsers:octopus_parser_entry_point",
+ "electronicparsers:onetep_parser_entry_point",
+ "electronicparsers:openmx_parser_entry_point",
+ "electronicparsers:orca_parser_entry_point",
+ "electronicparsers:psi4_parser_entry_point",
+ "electronicparsers:qball_parser_entry_point",
+ "electronicparsers:qbox_parser_entry_point",
+ "electronicparsers:quantumespresso_parser_entry_point",
+ "electronicparsers:siesta_parser_entry_point",
+ "electronicparsers:soliddmft_parser_entry_point",
+ "electronicparsers:tbstudio_parser_entry_point",
+ "electronicparsers:turbomole_parser_entry_point",
+ "electronicparsers:vasp_parser_entry_point",
+ "electronicparsers:w2dynamics_parser_entry_point",
+ "electronicparsers:wannier90_parser_entry_point",
+ "electronicparsers:wien2k_parser_entry_point",
+ "electronicparsers:yambo_parser_entry_point"
+ ],
+ "homepage": "https://github.com/nomad-coe/electronic-parsers",
+ "name": "electronicparsers",
+ "repository": null,
+ "version": "1.1"
+ },
"nomad_aitoolkit": {
"description": "Schema and app for AI Toolkit notebooks.",
"documentation": null,
@@ -4828,6 +5633,26 @@ window.nomadEnv = {
"name": "systemnormalizer",
"repository": null,
"version": "1.0"
+ },
+ "workflowparsers": {
+ "description": "Collection of NOMAD parsers for workflow engines.",
+ "documentation": null,
+ "entry_points": [
+ "workflowparsers:aflow_parser_entry_point",
+ "workflowparsers:asr_parser_entry_point",
+ "workflowparsers:atomate_parser_entry_point",
+ "workflowparsers:elastic_parser_entry_point",
+ "workflowparsers:fhivibes_parser_entry_point",
+ "workflowparsers:lobster_parser_entry_point",
+ "workflowparsers:phonopy_parser_entry_point",
+ "workflowparsers:quantum_espresso_epw_parser_entry_point",
+ "workflowparsers:quantum_espresso_phonon_parser_entry_point",
+ "workflowparsers:quantum_espresso_xspectra_parser_entry_point"
+ ],
+ "homepage": "https://github.com/nomad-coe/electronic-parsers",
+ "name": "workflowparsers",
+ "repository": null,
+ "version": "1.0"
}
}
}
diff --git a/gui/tests/nomad.yaml b/gui/tests/nomad.yaml
index e9acef54eef95f0ca672cf117555f1c1de576583..69e393fe589dcde3f6f7fca54e76ba45c99dc0cb 100644
--- a/gui/tests/nomad.yaml
+++ b/gui/tests/nomad.yaml
@@ -13,7 +13,7 @@ fs:
plugins:
entry_points:
include:
- - schema/simulation/run
- - schema/simulation/workflow
- - parsers/vasp
+ - runschema:run_schema_entry_point
+ - simulationworkflowschema:simulationworkflow_schema_entry_point
+ - electronicparsers:vasp_parser_entry_point
diff --git a/nomad/config/defaults.yaml b/nomad/config/defaults.yaml
index 7403e0a03c347062dd61196828dfa853f058fdf5..f11c3622f131c42ba32dacfe4775e2e07c6c1c05 100644
--- a/nomad/config/defaults.yaml
+++ b/nomad/config/defaults.yaml
@@ -1695,116 +1695,10 @@ plugins:
description: |
This example shows users how to take data from a Python framework and map it out to a Nexus application definition for IV Temperature measurements, [NXiv_temp](https://fairmat-experimental.github.io/nexus-fairmat-proposal/1c3806dba40111f36a16d0205cc39a5b7d52ca2e/classes/contributed_definitions/NXiv_temp.html#nxiv-temp).
We use the Nexus ELN features of Nomad to generate a Nexus file.
- parsers/abacus:
- plugin_type: parser
- mainfile_contents_re: \s*\n\s*WELCOME TO ABACUS
- python_package: electronicparsers.abacus
- parsers/abinit:
- plugin_type: parser
- mainfile_contents_re: ^\n*\.Version\s*[0-9.]*\s*of ABINIT\s*
- python_package: electronicparsers.abinit
- parsers/aflow:
- plugin_type: parser
- python_package: workflowparsers.aflow
- mainfile_contents_re: ^\s*\[AFLOW\] \*+\s*\[AFLOW\]\s*\[AFLOW\] .o. .o88o.
- oooo\s*\[AFLOW\] .888. 888 `` `888\s*\[AFLOW\] .8'888. o888oo 888 .ooooo. oooo
- oooo ooo\s*\[AFLOW\] .8' `888. 888 888 d88' `88b `88.
- `88. .8'\s*\[AFLOW\] .88ooo8888. 888 888 888 888 `88..]88..8'\s*\[AFLOW\] .8' `888. 888 888 888 888 `888'`888'\s*\[AFLOW\] o88o o8888o
- o888o o888o `Y8bod8P' `8' `8' .in|^\s*\{\"aurl\"\:\"aflowlib\.duke\.edu\:AFLOWDATA
- mainfile_mime_re: (application/json)|(text/.*)
- mainfile_name_re: .*aflowlib\.json.*
- mainfile_alternative: true
- supported_compressions:
- - gz
- - bz2
- - xz
- parsers/amber:
- plugin_type: parser
- python_package: atomisticparsers.amber
- mainfile_contents_re: \s*Amber\s[0-9]+\s[A-Z]+\s*[0-9]+
- parsers/ams:
- plugin_type: parser
- python_package: electronicparsers.ams
- mainfile_contents_re: \* +\| +A M S +\| +\*
- parsers/asap:
- plugin_type: parser
- python_package: atomisticparsers.asap
- mainfile_binary_header_re: !!binary |
- QUZGb3JtYXRBU0VcLVRyYWplY3Rvcnk=
- mainfile_mime_re: application/octet-stream
- mainfile_name_re: .*.traj$
- parsers/asr:
- plugin_type: parser
- python_package: workflowparsers.asr
- mainfile_contents_re: '"name": "ASR"'
- mainfile_mime_re: (application/json)|(text/.*)
- mainfile_name_re: .*archive_.*\.json
- parsers/atk:
- plugin_type: parser
- python_package: electronicparsers.atk
- mainfile_mime_re: application/octet-stream
- mainfile_name_re: ^.*\.nc
- parsers/atomate:
- plugin_type: parser
- python_package: workflowparsers.atomate
- mainfile_contents_re: '"pymatgen_version":'
- mainfile_mime_re: (application/json)|(text/.*)
- mainfile_name_re: .*mp.+materials\.json
- parsers/bigdft:
- plugin_type: parser
- python_package: electronicparsers.bigdft
- mainfile_contents_re: \|_____\|__:__\|__:__\|_____\|_____\|___ BBBBB i g g\s*
- parsers/bopfox:
- plugin_type: parser
- python_package: atomisticparsers.bopfox
- mainfile_contents_re: \-+\s+BOPfox \(v
- parsers/castep:
- plugin_type: parser
- python_package: electronicparsers.castep
- mainfile_contents_re: \s\|\s*CCC\s*AA\s*SSS\s*TTTTT\s*EEEEE\s*PPPP\s*\|\s*
- parsers/charmm:
- plugin_type: parser
- python_package: electronicparsers.charmm
- mainfile_contents_re: \s*Chemistry\s*at\s*HARvard\s*Macromolecular\s*Mechanics\s*
- mainfile_mime_re: text/.*
parsers/chemotion/chemotion:
plugin_type: parser
python_package: nomad.parsing.chemotion
parser_as_interface: true
- parsers/cp2k:
- plugin_type: parser
- python_package: electronicparsers.cp2k
- mainfile_contents_re: \*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED
- AT\s.*\n \*\*\*\*\* \*\* \*\*\* \*\*\* \*\* PROGRAM STARTED ON\s*.*\n \*\* \*\*\*\* \*\*\*\*\*\* PROGRAM
- STARTED BY .*\n \*\*\*\*\* \*\* \*\* \*\* \*\* PROGRAM PROCESS ID .*\n \*\*\*\*
- \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*\n
- parsers/cpmd:
- plugin_type: parser
- python_package: electronicparsers.cpmd
- mainfile_contents_re: \*\*\* \*\* \*\*\* \*\* \*\*\*\* \*\* \*\* \*\*\*
- parsers/crystal:
- plugin_type: parser
- python_package: electronicparsers.crystal
- mainfile_contents_re: '(\r?\n \*\s+CRYSTAL[\d]+\s+\*\r?\n \*\s*[a-zA-Z]+ : \d+[\.\d+]*)'
- parsers/dftbplus:
- plugin_type: parser
- python_package: atomisticparsers.dftbplus
- mainfile_contents_re: \| DFTB\+
- mainfile_mime_re: text/.*
- parsers/dlpoly:
- plugin_type: parser
- python_package: atomisticparsers.dlpoly
- mainfile_contents_re: \*\*\s+DL_POLY.+\*\*
- parsers/dmol3:
- plugin_type: parser
- python_package: electronicparsers.dmol3
- mainfile_contents_re: Materials Studio DMol\^3
- mainfile_name_re: .*\.outmol
- parsers/edmft:
- plugin_type: parser
- python_package: electronicparsers.edmft
- mainfile_contents_re: \-\-\-\s*Preparing GF calculation\s*\-\-\-
- mainfile_name_re: ^.*\.(out)$
parsers/eelsdbparser:
plugin_type: parser
python_package: eelsdbparser
@@ -1815,277 +1709,3 @@ plugins:
plugin_type: parser
python_package: nomad.parsing.elabftw
parser_as_interface: true
- parsers/elastic:
- plugin_type: parser
- python_package: workflowparsers.elastic
- mainfile_contents_re: \s*Order of elastic constants\s*=\s*[0-9]+\s*
- mainfile_name_re: .*/INFO_ElaStic
- parsers/elk:
- plugin_type: parser
- python_package: electronicparsers.elk
- mainfile_contents_re: \| Elk version [0-9.a-zA-Z]+ started \|
- parsers/exciting:
- plugin_type: parser
- python_package: electronicparsers.exciting
- mainfile_contents_re: 'EXCITING.*started[\s\S]+?All units are atomic '
- mainfile_name_re: ^.*.OUT(\.[^/]*)?$
- parsers/fhi-aims:
- plugin_type: parser
- python_package: electronicparsers.fhiaims
- mainfile_contents_re: ^(.*\n)*?\s*Invoking FHI-aims \.\.\.
- parsers/fhivibes:
- plugin_type: parser
- python_package: workflowparsers.fhivibes
- mainfile_binary_header_re: !!binary |
- Xlx4ODlIREY=
- mainfile_contents_dict:
- __has_all_keys:
- - I
- - a
- - b
- mainfile_mime_re: (application/x-hdf)
- mainfile_name_re: ^.*\.(nc)$
- parsers/fleur:
- plugin_type: parser
- python_package: electronicparsers.fleur
- mainfile_alternative: true
- mainfile_contents_re: This output is generated by fleur.|\<fleurOutput
- mainfile_mime_re: (application/.*)|(text/.*)
- mainfile_name_re: .*[^/]*\.xml[^/]*
- parsers/fplo:
- plugin_type: parser
- python_package: electronicparsers.fplo
- mainfile_contents_re: \s*\|\s*FULL-POTENTIAL LOCAL-ORBITAL MINIMUM BASIS BANDSTRUCTURE
- CODE\s*\|\s*
- mainfile_mime_re: text/.*
- parsers/gamess:
- plugin_type: parser
- python_package: electronicparsers.gamess
- mainfile_contents_re: \s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*\s*\*\s*GAMESS
- VERSION =\s*(.*)\*\s*\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*
- parsers/gaussian:
- plugin_type: parser
- python_package: electronicparsers.gaussian
- mainfile_contents_re: \s*Cite this work as:\s*Gaussian [0-9]+, Revision [A-Za-z0-9\.]*,
- mainfile_mime_re: .*
- parsers/gpaw:
- plugin_type: parser
- python_package: electronicparsers.gpaw
- mainfile_mime_re: application/(x-tar|octet-stream)
- mainfile_name_re: ^.*\.(gpw2|gpw)$
- parsers/gromacs:
- plugin_type: parser
- python_package: atomisticparsers.gromacs
- mainfile_contents_re: 'gmx mdrun, (VERSION|version)[\s\S]*Input Parameters:'
- parsers/gromos:
- plugin_type: parser
- python_package: atomisticparsers.gromos
- mainfile_contents_re: Bugreports to http://www.gromos.net
- parsers/gulp:
- plugin_type: parser
- python_package: atomisticparsers.gulp
- mainfile_contents_re: \s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\s*\s*\*\s*GENERAL
- UTILITY LATTICE PROGRAM\s*\*\s*
- parsers/h5md:
- plugin_type: parser
- python_package: atomisticparsers.h5md
- mainfile_binary_header_re: !!binary |
- Xlx4ODlIREY=
- mainfile_contents_dict:
- __has_all_keys:
- - h5md
- mainfile_mime_re: (application/x-hdf)
- mainfile_name_re: ^.*\.(h5|hdf5)$
- parsers/lammps:
- plugin_type: parser
- python_package: atomisticparsers.lammps
- mainfile_contents_re: ^LAMMPS\s+\(.+\)
- parsers/libatoms:
- plugin_type: parser
- python_package: atomisticparsers.libatoms
- mainfile_contents_re: \s*<GAP_params\s
- parsers/lobster:
- plugin_type: parser
- python_package: workflowparsers.lobster
- mainfile_contents_re: ^LOBSTER\s*v[\d\.]+.*
- mainfile_name_re: .*lobsterout.*
- supported_compressions:
- - gz
- - bz2
- - xz
- parsers/magres:
- plugin_type: parser
- python_package: electronicparsers.magres
- mainfile_contents_re: \$magres-abinitio-v(\d\.)+
- mainfile_name_re: ^.*\.magres
- parsers/molcas:
- plugin_type: parser
- python_package: electronicparsers.molcas
- mainfile_contents_re: M O L C A S
- parsers/mopac:
- plugin_type: parser
- python_package: electronicparsers.mopac
- mainfile_contents_re: \s*\*\*\s*MOPAC\s*([0-9a-zA-Z\.]*)\s*\*\*\s*
- mainfile_mime_re: text/.*
- parsers/namd:
- plugin_type: parser
- python_package: atomisticparsers.namd
- mainfile_contents_re: \s*Info:\s*NAMD\s*[0-9.]+\s*for\s*
- mainfile_mime_re: text/.*
- parsers/nwchem:
- plugin_type: parser
- python_package: electronicparsers.nwchem
- mainfile_contents_re: Northwest Computational Chemistry Package \(NWChem\) (\d+\.)+\d+
- parsers/ocean:
- plugin_type: parser
- python_package: electronicparsers.ocean
- mainfile_contents_dict:
- __has_all_keys:
- - bse
- - structure
- - screen
- - calc
- mainfile_mime_re: (application/.*)|(text/.*)
- parsers/octopus:
- plugin_type: parser
- python_package: electronicparsers.octopus
- mainfile_contents_re: \|0\) ~ \(0\) \|
- parsers/onetep:
- plugin_type: parser
- python_package: electronicparsers.onetep
- mainfile_contents_re: '####### # # ####### ####### ####### ######'
- parsers/openkim:
- plugin_type: parser
- python_package: databaseparsers.openkim
- mainfile_contents_re: openkim|OPENKIM|OpenKIM
- mainfile_mime_re: (application/json)|(text/.*)
- parsers/openmx:
- plugin_type: parser
- python_package: electronicparsers.openmx
- mainfile_contents_re: ^\*{59}\s+\*{59}\s+This calculation was performed by OpenMX
- mainfile_mime_re: (text/.*)
- mainfile_name_re: .*\.out$
- parsers/orca:
- plugin_type: parser
- python_package: electronicparsers.orca
- mainfile_contents_re: \s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*\s+\* O R C A
- \*\s*\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*\s*
- parsers/phonopy:
- plugin_type: parser
- python_package: workflowparsers.phonopy
- mainfile_name_re: (.*/phonopy-FHI-aims-displacement-0*1/control.in$)|(.*/phon[^/]+yaml)
- parsers/psi4:
- plugin_type: parser
- python_package: electronicparsers.psi4
- mainfile_contents_re: 'Psi4: An Open-Source Ab Initio Electronic Structure Package'
- parsers/qball:
- plugin_type: parser
- python_package: electronicparsers.qball
- mainfile_contents_re: qball
- supported_compressions:
- - gz
- - bz2
- - xz
- parsers/qbox:
- plugin_type: parser
- python_package: electronicparsers.qbox
- mainfile_contents_re: http://qboxcode.org
- mainfile_mime_re: (application/xml)|(text/.*)
- parsers/quantum_espresso_epw:
- plugin_type: parser
- python_package: workflowparsers.quantum_espresso_epw
- mainfile_contents_re: Program EPW.+\s*This program is part of the open-source
- Quantum ESPRESSO suite
- parsers/quantum_espresso_phonon:
- plugin_type: parser
- python_package: workflowparsers.quantum_espresso_phonon
- mainfile_contents_re: Program PHONON.+\s*This program is part of the open-source
- Quantum ESPRESSO suite
- parsers/quantum_espresso_xspectra:
- plugin_type: parser
- python_package: workflowparsers.quantum_espresso_xspectra
- mainfile_contents_re: \s*Program XSpectra\s*
- mainfile_mime_re: (application/.*)|(text/.*)
- parsers/quantumespresso:
- plugin_type: parser
- python_package: electronicparsers.quantumespresso
- mainfile_contents_re: (Program PWSCF.*starts)|(Current dimensions of program
- PWSCF are)
- supported_compressions:
- - gz
- - bz2
- - xz
- parsers/siesta:
- plugin_type: parser
- python_package: electronicparsers.siesta
- mainfile_contents_re: '(Siesta Version: siesta-|SIESTA [0-9]\.[0-9]\.[0-9])|(\*\s*WELCOME
- TO SIESTA\s*\*)'
- parsers/soliddmft:
- plugin_type: parser
- python_package: electronicparsers.soliddmft
- mainfile_binary_header_re: !!binary |
- Xlx4ODlIREY=
- mainfile_contents_dict:
- __has_all_keys:
- - dft_input
- - DMFT_input
- - DMFT_results
- mainfile_mime_re: (application/x-hdf)
- mainfile_name_re: ^.*\.(h5|hdf5)$
- parsers/tbstudio:
- plugin_type: parser
- python_package: electronicparsers.tbstudio
- mainfile_contents_re: '"ApplicationFullName": "Tight Binding Studio"'
- mainfile_mime_re: (application/json)|(text/.*)
- mainfile_name_re: .*\.tbm
- parsers/tinker:
- plugin_type: parser
- python_package: atomisticparsers.tinker
- mainfile_contents_re: TINKER --- Software Tools for Molecular Design
- parsers/turbomole:
- plugin_type: parser
- python_package: electronicparsers.turbomole
- mainfile_contents_re: Copyright \(C\) [0-9]+ TURBOMOLE GmbH, Karlsruhe
- parsers/vasp:
- plugin_type: parser
- python_package: electronicparsers.vasp
- mainfile_contents_re: ^\s*<\?xml version="1\.0" encoding="ISO-8859-1"\?>\s*?\s*<modeling>?\s*<generator>?\s*<i
- name="program" type="string">\s*vasp\s*</i>?|^\svasp[\.\d]+.+?(?:\(build|complex)[\s\S]+?executed
- on
- mainfile_mime_re: (application/.*)|(text/.*)
- mainfile_name_re: .*[^/]*xml[^/]*
- mainfile_alternative: true
- supported_compressions:
- - gz
- - bz2
- - xz
- parsers/w2dynamics:
- plugin_type: parser
- python_package: electronicparsers.w2dynamics
- mainfile_binary_header_re: !!binary |
- Xlx4ODlIREY=
- mainfile_contents_dict:
- __has_all_keys:
- - .axes
- - .config
- - .quantities
- mainfile_mime_re: (application/x-hdf)
- mainfile_name_re: ^.*\.(h5|hdf5)$
- parsers/wannier90:
- plugin_type: parser
- python_package: electronicparsers.wannier90
- mainfile_contents_re: \|\s*WANNIER90\s*\|
- parsers/wien2k:
- plugin_type: parser
- python_package: electronicparsers.wien2k
- mainfile_contents_re: \s*---------\s*:ITE[0-9]+:\s*[0-9]+\.\s*ITERATION\s*---------
- mainfile_name_re: .*\.scf$
- mainfile_alternative: true
- parsers/xtb:
- plugin_type: parser
- python_package: atomisticparsers.xtb
- mainfile_contents_re: x T B\s+\|\s+\|\s+=
- parsers/yambo:
- plugin_type: parser
- python_package: electronicparsers.yambo
- mainfile_contents_re: Build.+\s+http://www\.yambo-code\.org
diff --git a/nomad/config/models/plugins.py b/nomad/config/models/plugins.py
index c9800437d1f0a795f855cf5088a6a69786cd75b0..5bcb11b7b7dc6830b718a153dbad6f3729f5c7de 100644
--- a/nomad/config/models/plugins.py
+++ b/nomad/config/models/plugins.py
@@ -123,7 +123,7 @@ class ParserEntryPoint(EntryPoint, metaclass=ABCMeta):
level will attempt to match raw files first.
""",
)
-
+ aliases: List[str] = Field([], description="""List of alternative parser names.""")
mainfile_contents_re: Optional[str] = Field(
description="""
A regular expression that is applied the content of a potential mainfile.
diff --git a/nomad/datamodel/metainfo/simulation/__init__.py b/nomad/datamodel/metainfo/simulation/__init__.py
index 9bf4db81e06d6243c3f1ae036194ffb36f16333b..8d516ba6e46c1a5b4d83c6c36ab7d3686089361b 100644
--- a/nomad/datamodel/metainfo/simulation/__init__.py
+++ b/nomad/datamodel/metainfo/simulation/__init__.py
@@ -46,7 +46,8 @@ from . import system
from . import workflow
from . import legacy_workflows
-get_logger(__name__).warning('Schema is deprecated, use plugins.')
+# Disable warning as it is always imported.
+# get_logger(__name__).warning('Schema is deprecated, use plugins.')
m_env = Environment()
m_env.m_add_sub_section(Environment.packages, run.m_package)
diff --git a/nomad/parsing/parser.py b/nomad/parsing/parser.py
index 38b671ed2fe40ceab424898aa8e017a8683de06c..ba6cbce529d61706af1f38e620a88ef020283886 100644
--- a/nomad/parsing/parser.py
+++ b/nomad/parsing/parser.py
@@ -44,6 +44,7 @@ class Parser(metaclass=ABCMeta):
name = 'parsers/parser'
level = 0
creates_children = False
+ aliases: List[str] = []
"""
Level 0 parsers are run first, then level 1, and so on. Normally the value should be 0,
use higher values only when a parser depends on other parsers.
diff --git a/nomad/parsing/parsers.py b/nomad/parsing/parsers.py
index a47db61afe288001a7ee89b8c4115c7cc1dcc230..7342dad0fc1fc2850279b064b30ad35b781d3f47 100644
--- a/nomad/parsing/parsers.py
+++ b/nomad/parsing/parsers.py
@@ -247,6 +247,7 @@ for entry_point in enabled_entry_points:
entry_point_name = entry_point.id
instance = entry_point.load()
instance.name = entry_point_name
+ instance.aliases = entry_point.aliases
parsers.append(instance)
parsers.extend([TabularDataParser(), ArchiveParser()])
@@ -290,6 +291,9 @@ parsers.append(BrokenParser())
parser_dict: Dict[str, Parser] = {
parser.name: parser for parser in parsers + empty_parsers
}
+# Register also aliases
+parser_dict.update({alias: parser for parser in parsers for alias in parser.aliases})
+
# renamed parsers
_renames = {
diff --git a/pyproject.toml b/pyproject.toml
index 4d0571787c8aad09b8c06e068e82fd2dc1f230e6..59e40f305fa73d7f4e2cfc09e571aa0eb0b356d5 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -63,7 +63,6 @@ repository = 'https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-FAIR'
[project.optional-dependencies]
parsing = [
- 'asr==0.4.1',
'h5py==3.11.0',
'netCDF4==1.6.5',
'nomad-openbis',
@@ -192,12 +191,7 @@ line-ending = "auto"
where = [
".",
"dependencies/nomad-dos-fingerprints",
- "dependencies/parsers/atomistic",
- "dependencies/parsers/database",
"dependencies/parsers/eelsdb",
- "dependencies/parsers/electronic",
- "dependencies/parsers/workflow",
- "dependencies/parsers/simulation",
]
exclude = ["tests*"]
namespaces = false
diff --git a/requirements-dev.txt b/requirements-dev.txt
index d2b5f512ad669a9d5c8a0003ab1a402386ec1ce9..920c1f4d67ba145109f8ea257dcb4e4ab462a8a3 100644
--- a/requirements-dev.txt
+++ b/requirements-dev.txt
@@ -7,9 +7,8 @@ amqp==5.2.0 # via kombu, -r requirements.txt
aniso8601==9.0.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
anyio==4.4.0 # via httpx, starlette, watchfiles, -r requirements.txt
arrow==1.3.0 # via isoduration, -r requirements.txt
-ase==3.22.1 # via asr, matid, -r requirements.txt, nomad-lab (pyproject.toml)
+ase==3.22.1 # via matid, -r requirements.txt, nomad-lab (pyproject.toml)
asgiref==3.8.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
-asr==0.4.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
astroid==3.3.2 # via nomad-lab (pyproject.toml)
asttokens==2.4.1 # via devtools
async-generator==1.10 # via jupyterhub, -r requirements.txt
@@ -23,7 +22,6 @@ basicauth==0.4.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
beautifulsoup4==4.12.3 # via -r requirements.txt, nomad-lab (pyproject.toml)
billiard==4.2.0 # via celery, -r requirements.txt
bitarray==2.9.2 # via -r requirements.txt, nomad-lab (pyproject.toml)
-blinker==1.8.2 # via flask, -r requirements.txt
build==1.2.1 # via nomad-lab (pyproject.toml)
cachetools==5.5.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
celery==5.4.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
@@ -32,7 +30,7 @@ certipy==0.1.3 # via jupyterhub, -r requirements.txt
cffi==1.17.0 ; platform_python_implementation != 'PyPy' # via cryptography, -r requirements.txt
cftime==1.6.4 # via netcdf4, -r requirements.txt
charset-normalizer==3.3.2 # via requests, -r requirements.txt
-click==8.1.7 # via asr, celery, click-didyoumean, click-plugins, click-repl, flask, mkdocs, mkdocs-click, uvicorn, -r requirements.txt, nomad-lab (pyproject.toml)
+click==8.1.7 # via celery, click-didyoumean, click-plugins, click-repl, mkdocs, mkdocs-click, uvicorn, -r requirements.txt, nomad-lab (pyproject.toml)
click-didyoumean==0.3.1 # via celery, -r requirements.txt
click-plugins==1.1.1 # via celery, -r requirements.txt
click-repl==0.3.0 # via celery, -r requirements.txt
@@ -61,7 +59,6 @@ executing==2.0.1 # via devtools
fastapi==0.99.1 # via h5grove, -r requirements.txt, nomad-lab (pyproject.toml)
fasteners==0.19 # via mdanalysis, -r requirements.txt
filelock==3.3.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
-flask==3.0.3 # via asr, -r requirements.txt
fonttools==4.53.1 # via matplotlib, -r requirements.txt
fqdn==1.5.1 # via jsonschema, -r requirements.txt
ghp-import==2.1.0 # via mkdocs
@@ -72,7 +69,7 @@ griddataformats==1.0.2 # via mdanalysis, -r requirements.txt
gunicorn==21.2.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
h11==0.14.0 # via httpcore, uvicorn, -r requirements.txt
h5grove==1.3.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
-h5py==3.11.0 # via h5grove, phonopy, -r requirements.txt, nomad-lab (pyproject.toml)
+h5py==3.11.0 # via h5grove, -r requirements.txt, nomad-lab (pyproject.toml)
hjson==3.1.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
html5lib==1.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
httpcore==1.0.5 # via httpx, -r requirements.txt
@@ -85,12 +82,12 @@ inflection==0.5.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
iniconfig==2.0.0 # via pytest
isodate==0.6.1 # via rdflib, -r requirements.txt
isoduration==20.11.0 # via jsonschema, -r requirements.txt
-itsdangerous==2.2.0 # via flask, -r requirements.txt, nomad-lab (pyproject.toml)
+itsdangerous==2.2.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
jaraco-classes==3.4.0 # via keyring
jaraco-context==6.0.1 # via keyring
jaraco-functools==4.0.2 # via keyring
jeepney==0.8.0 ; sys_platform == 'linux' # via keyring, secretstorage
-jinja2==3.1.4 # via flask, jupyterhub, mkdocs, mkdocs-macros-plugin, mkdocs-material, sphinx, -r requirements.txt
+jinja2==3.1.4 # via jupyterhub, mkdocs, mkdocs-macros-plugin, mkdocs-material, sphinx, -r requirements.txt
jmespath==1.0.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
joblib==1.4.2 # via mdanalysis, pymatgen, scikit-learn, -r requirements.txt
jsonpointer==3.0.0 # via jsonschema, -r requirements.txt
@@ -105,13 +102,13 @@ kombu==5.4.0 # via celery, -r requirements.txt
lark==1.2.2 # via optimade, -r requirements.txt
latexcodec==3.0.0 # via pybtex, -r requirements.txt
lxml==5.3.0 # via lxml-html-clean, -r requirements.txt, nomad-lab (pyproject.toml)
-lxml-html-clean==0.2.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
+lxml-html-clean==0.2.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
m2r==0.2.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
mako==1.3.5 # via alembic, -r requirements.txt
markdown==3.7 # via mkdocs, mkdocs-click, mkdocs-material, pymdown-extensions
-markupsafe==2.1.5 # via jinja2, mako, mkdocs, werkzeug, -r requirements.txt, nomad-lab (pyproject.toml)
+markupsafe==2.1.5 # via jinja2, mako, mkdocs, -r requirements.txt, nomad-lab (pyproject.toml)
matid==2.1.2 # via -r requirements.txt, nomad-lab (pyproject.toml)
-matplotlib==3.9.2 # via ase, asr, mdanalysis, phonopy, pymatgen, -r requirements.txt
+matplotlib==3.9.2 # via ase, mdanalysis, pymatgen, -r requirements.txt
mda-xdrlib==0.2.0 # via mdanalysis, pyedr, -r requirements.txt
mdanalysis==2.7.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
mergedeep==1.3.4 # via mkdocs, mkdocs-get-deps
@@ -141,7 +138,7 @@ networkx==3.3 # via matid, pymatgen, -r requirements.txt, nomad-lab
nh3==0.2.18 # via readme-renderer
nomad-openbis==1.0.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
nptyping==1.4.4 # via -r requirements.txt, nomad-lab (pyproject.toml)
-numpy==1.26.4 # via ase, cftime, contourpy, griddataformats, h5grove, h5py, matid, matplotlib, mdanalysis, mrcfile, netcdf4, nptyping, pandas, phonopy, pyedr, pymatgen, rdkit, scikit-learn, scipy, spglib, tifffile, xarray, -r requirements.txt, nomad-lab (pyproject.toml)
+numpy==1.26.4 # via ase, cftime, contourpy, griddataformats, h5grove, h5py, matid, matplotlib, mdanalysis, mrcfile, netcdf4, nptyping, pandas, pyedr, pymatgen, rdkit, scikit-learn, scipy, spglib, tifffile, xarray, -r requirements.txt, nomad-lab (pyproject.toml)
oauthenticator==15.1.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
oauthlib==3.2.2 # via jupyterhub, -r requirements.txt
openpyxl==3.1.5 # via -r requirements.txt, nomad-lab (pyproject.toml)
@@ -155,12 +152,11 @@ pandas==2.2.2 # via nomad-openbis, panedr, pymatgen, xarray, -r requ
panedr==0.8.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
parmed==4.2.2 # via -r requirements.txt, nomad-lab (pyproject.toml)
pathspec==0.12.1 # via mkdocs
-phonopy==2.27.0 # via asr, -r requirements.txt
pillow==10.4.0 # via matplotlib, rdkit, -r requirements.txt
pint==0.17 # via -r requirements.txt, nomad-lab (pyproject.toml)
pkginfo==1.11.1 # via twine
platformdirs==4.2.2 # via mkdocs-get-deps
-plotly==5.23.0 # via asr, pymatgen, -r requirements.txt
+plotly==5.23.0 # via pymatgen, -r requirements.txt
pluggy==1.5.0 # via pytest
prometheus-client==0.20.0 # via jupyterhub, -r requirements.txt
prompt-toolkit==3.0.47 # via click-repl, -r requirements.txt
@@ -174,7 +170,7 @@ pydantic==1.10.18 # via fastapi, optimade, -r requirements.txt, nomad-la
pyedr==0.8.0 # via panedr, -r requirements.txt
pygments==2.18.0 # via devtools, mkdocs-material, readme-renderer, sphinx, -r requirements.txt
pyjwt==2.6.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
-pymatgen==2024.5.1 # via asr, -r requirements.txt, nomad-lab (pyproject.toml)
+pymatgen==2024.5.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
pymdown-extensions==10.9 # via mkdocs-material
pymongo==4.6.3 # via mongoengine, optimade, -r requirements.txt, nomad-lab (pyproject.toml)
pyopenssl==24.2.1 # via certipy, -r requirements.txt
@@ -199,7 +195,7 @@ python-multipart==0.0.9 # via -r requirements.txt, nomad-lab (pyproject.toml)
pytz==2024.1 # via mkdocs-git-revision-date-localized-plugin, pandas, -r requirements.txt, nomad-lab (pyproject.toml)
pywin32==306 ; sys_platform == 'win32' # via docker, -r requirements.txt
pywin32-ctypes==0.2.3 ; sys_platform == 'win32' # via keyring
-pyyaml==6.0.2 # via mkdocs, mkdocs-get-deps, mkdocs-macros-plugin, phonopy, pybtex, pymdown-extensions, pyyaml-env-tag, uvicorn, -r requirements.txt, nomad-lab (pyproject.toml)
+pyyaml==6.0.2 # via mkdocs, mkdocs-get-deps, mkdocs-macros-plugin, pybtex, pymdown-extensions, pyyaml-env-tag, uvicorn, -r requirements.txt, nomad-lab (pyproject.toml)
pyyaml-env-tag==0.1 # via mkdocs
rdflib==5.0.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
rdkit==2023.9.5 # via -r requirements.txt, nomad-lab (pyproject.toml)
@@ -226,7 +222,7 @@ smmap==5.0.1 # via gitdb, -r requirements.txt
sniffio==1.3.1 # via anyio, httpx, -r requirements.txt
snowballstemmer==2.2.0 # via sphinx, -r requirements.txt
soupsieve==2.6 # via beautifulsoup4, -r requirements.txt
-spglib==2.5.0 # via asr, matid, phonopy, pymatgen, -r requirements.txt
+spglib==2.5.0 # via matid, pymatgen, -r requirements.txt
sphinx==8.0.2 # via recommonmark, -r requirements.txt
sphinxcontrib-applehelp==2.0.0 # via sphinx, -r requirements.txt
sphinxcontrib-devhelp==2.0.0 # via sphinx, -r requirements.txt
@@ -259,18 +255,17 @@ uncertainties==3.2.2 # via pymatgen, -r requirements.txt
unidecode==1.3.2 # via -r requirements.txt, nomad-lab (pyproject.toml)
uri-template==1.3.0 # via jsonschema, -r requirements.txt
urllib3==1.26.19 # via docker, elasticsearch, nomad-openbis, requests, -r requirements.txt
-uv==0.3.5 # via nomad-lab (pyproject.toml)
+uv==0.4.0 # via nomad-lab (pyproject.toml)
uvicorn==0.30.6 # via h5grove, -r requirements.txt, nomad-lab (pyproject.toml)
uvloop==0.20.0 ; platform_python_implementation != 'PyPy' and sys_platform != 'cygwin' and sys_platform != 'win32' # via uvicorn, -r requirements.txt
validators==0.18.2 # via -r requirements.txt, nomad-lab (pyproject.toml)
vine==5.1.0 # via amqp, celery, kombu, -r requirements.txt
watchdog==5.0.0 # via mkdocs
-watchfiles==0.23.0 # via uvicorn, -r requirements.txt
+watchfiles==0.24.0 # via uvicorn, -r requirements.txt
wcwidth==0.2.13 # via prompt-toolkit, -r requirements.txt
webcolors==24.8.0 # via jsonschema, -r requirements.txt
webencodings==0.5.1 # via html5lib, -r requirements.txt
-websockets==13.0 # via uvicorn, -r requirements.txt
-werkzeug==3.0.4 # via flask, -r requirements.txt
+websockets==13.0.1 # via uvicorn, -r requirements.txt
wrapt==1.16.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
xarray==2024.7.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
zipp==3.20.1 # via importlib-metadata, -r requirements.txt
diff --git a/requirements-plugins.txt b/requirements-plugins.txt
index df8de8a522248b3770a69782ae56357e57958ce7..a385d6428c6e828d2d1511bd5eb00fb8ac1c82ac 100644
--- a/requirements-plugins.txt
+++ b/requirements-plugins.txt
@@ -8,22 +8,26 @@ argon2-cffi==23.1.0 # via jupyter-server
argon2-cffi-bindings==21.2.0 # via argon2-cffi
arrow==1.3.0 # via isoduration, -c requirements-dev.txt
asciitree==0.3.3 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via zarr
-ase==3.22.1 # via ifes-apt-tc-data-modeling, matid, nomad-lab, nomad-porous-materials, pynxtools, -c requirements-dev.txt
+ase==3.22.1 # via asr, ifes-apt-tc-data-modeling, matid, nomad-lab, nomad-porous-materials, pynxtools, -c requirements-dev.txt
+asr==0.4.1 # via workflowparsers
asteval==1.0.2 # via lmfit
asttokens==2.4.1 # via stack-data, -c requirements-dev.txt
async-lru==2.0.4 # via jupyterlab
async-property==0.2.2 # via python-keycloak, -c requirements-dev.txt
+atomisticparsers @ git+https://github.com/nomad-coe/atomistic-parsers.git@6e907aa4da0767d23450ff472118e63799101788 # via -r default_plugins.txt
attrs==24.2.0 # via jsonschema, -c requirements-dev.txt
babel==2.16.0 # via jupyterlab-server, -c requirements-dev.txt
beautifulsoup4==4.12.3 # via nbconvert, -c requirements-dev.txt
bitarray==2.9.2 # via nomad-lab, -c requirements-dev.txt
bleach==6.1.0 # via nbconvert
+blinker==1.8.2 # via flask
blosc2==2.7.1 # via tables
cachetools==5.5.0 # via nomad-lab, -c requirements-dev.txt
-certifi==2024.7.4 # via elasticsearch, httpcore, httpx, requests, -c requirements-dev.txt
+certifi==2024.7.4 # via elasticsearch, httpcore, httpx, netcdf4, requests, -c requirements-dev.txt
cffi==1.17.0 # via argon2-cffi-bindings, cryptography, pyzmq, -c requirements-dev.txt
+cftime==1.6.4 # via netcdf4, -c requirements-dev.txt
charset-normalizer==3.3.2 # via requests, -c requirements-dev.txt
-click==8.1.7 # via click-default-group, dask, nomad-lab, pynxtools, -c requirements-dev.txt
+click==8.1.7 # via asr, click-default-group, dask, flask, nomad-lab, pynxtools, -c requirements-dev.txt
click-default-group==1.2.4 # via pynxtools
cloudpickle==3.0.0 # via dask
colorama==0.4.6 ; sys_platform == 'win32' or platform_system == 'Windows' # via click, ipython, tqdm, -c requirements-dev.txt
@@ -32,6 +36,7 @@ contourpy==1.3.0 # via matplotlib, -c requirements-dev.txt
cryptography==43.0.0 # via jwcrypto, rfc3161ng, -c requirements-dev.txt
cycler==0.12.1 # via matplotlib, -c requirements-dev.txt
dask==2024.8.1 # via hyperspy, kikuchipy, orix, pyxem, rosettasciio
+databaseparsers @ git+https://github.com/nomad-coe/database-parsers.git@a82707377bd59f244739772803337c3a09615948 # via -r default_plugins.txt
debugpy==1.8.5 # via ipykernel
decorator==5.1.1 # via ipyparallel, ipython, -c requirements-dev.txt
defusedxml==0.7.1 # via nbconvert
@@ -42,6 +47,7 @@ dill==0.3.8 # via hyperspy, lmfit
docstring-parser==0.16 # via nomad-lab, -c requirements-dev.txt
elasticsearch==7.17.1 # via elasticsearch-dsl, -c requirements-dev.txt
elasticsearch-dsl==7.4.0 # via nomad-lab, -c requirements-dev.txt
+electronicparsers @ git+https://github.com/nomad-coe/electronic-parsers.git@91bd91814eb3c663ac6dc64730f0fa1bee503ea9 # via -r default_plugins.txt
entrypoints==0.4 # via ipyparallel
et-xmlfile==1.1.0 # via openpyxl, -c requirements-dev.txt
executing==2.0.1 # via stack-data, -c requirements-dev.txt
@@ -50,6 +56,7 @@ fairmat-readers-xrd==0.0.6 # via pynxtools-xrd
fasteners==0.19 # via mdanalysis, zarr, -c requirements-dev.txt
fastjsonschema==2.20.0 # via nbformat
findiff==0.10.0 # via pynxtools-stm
+flask==3.0.3 # via asr
flatdict==4.0.1 # via ifes-apt-tc-data-modeling, pynxtools-em
fonttools==4.53.1 # via matplotlib, -c requirements-dev.txt
fqdn==1.5.1 # via jsonschema, -c requirements-dev.txt
@@ -58,7 +65,7 @@ greenlet==3.0.3 ; (python_full_version < '3.13' and platform_machine == 'AMD64')
griddataformats==1.0.2 # via mdanalysis, -c requirements-dev.txt
h11==0.14.0 # via httpcore, -c requirements-dev.txt
h5grove==1.3.0 # via jupyterlab-h5web, -c requirements-dev.txt
-h5py==3.11.0 # via fabio, h5grove, hdf5plugin, hyperspy, ifes-apt-tc-data-modeling, jupyterlab-h5web, kikuchipy, nionswift, nomad-lab, orix, pyfai, pynxtools, pynxtools-mpes, pynxtools-xps, pyxem, silx, -c requirements-dev.txt
+h5py==3.11.0 # via electronicparsers, fabio, h5grove, hdf5plugin, hyperspy, ifes-apt-tc-data-modeling, jupyterlab-h5web, kikuchipy, nionswift, nomad-lab, orix, phonopy, pyfai, pynxtools, pynxtools-mpes, pynxtools-xps, pyxem, silx, workflowparsers, -c requirements-dev.txt
hdf5plugin==4.4.0 # via fabio
hjson==3.1.0 # via nomad-lab, -c requirements-dev.txt
httpcore==1.0.5 # via httpx, -c requirements-dev.txt
@@ -74,8 +81,9 @@ ipyparallel==8.8.0 # via hyperspy
ipython==8.26.0 # via hyperspy, ipykernel, ipyparallel, ipywidgets, jupyter-console
ipywidgets==8.1.5 # via jupyter
isoduration==20.11.0 # via jsonschema, -c requirements-dev.txt
+itsdangerous==2.2.0 # via flask, -c requirements-dev.txt
jedi==0.19.1 # via ipython
-jinja2==3.1.4 # via hyperspy, jupyter-server, jupyterlab, jupyterlab-server, nbconvert, -c requirements-dev.txt
+jinja2==3.1.4 # via flask, hyperspy, jupyter-server, jupyterlab, jupyterlab-server, nbconvert, -c requirements-dev.txt
jmespath==1.0.1 # via nomad-lab, -c requirements-dev.txt
joblib==1.4.2 # via mdanalysis, pymatgen, scikit-learn, -c requirements-dev.txt
json5==0.9.25 # via jupyterlab-server
@@ -103,15 +111,15 @@ lazy-loader==0.4 # via scikit-image
llvmlite==0.43.0 # via numba
lmfit==1.3.2 # via pyxem
locket==1.0.0 # via partd
-lxml==5.3.0 # via fabio, lxml-html-clean, nomad-lab, pynxtools, -c requirements-dev.txt
-lxml-html-clean==0.2.0 # via nomad-lab, perovskite-solar-cell-database, -c requirements-dev.txt
-markupsafe==2.1.5 # via jinja2, nbconvert, -c requirements-dev.txt
+lxml==5.3.0 # via atomisticparsers, electronicparsers, fabio, lxml-html-clean, nomad-lab, pynxtools, workflowparsers, -c requirements-dev.txt
+lxml-html-clean==0.2.1 # via nomad-lab, perovskite-solar-cell-database, -c requirements-dev.txt
+markupsafe==2.1.5 # via jinja2, nbconvert, werkzeug, -c requirements-dev.txt
matid==2.1.2 # via nomad-lab, nomad-simulations, -c requirements-dev.txt
-matplotlib==3.9.2 # via ase, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, pyfai, pymatgen, pyxem, radioactivedecay, -c requirements-dev.txt
+matplotlib==3.9.2 # via ase, asr, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, phonopy, pyfai, pymatgen, pyxem, radioactivedecay, -c requirements-dev.txt
matplotlib-inline==0.1.7 # via ipykernel, ipython
matplotlib-scalebar==0.8.1 # via orix
mda-xdrlib==0.2.0 # via mdanalysis, pyedr, -c requirements-dev.txt
-mdanalysis==2.7.0 # via nomad-lab, -c requirements-dev.txt
+mdanalysis==2.7.0 # via atomisticparsers, nomad-lab, -c requirements-dev.txt
mergedeep==1.3.4 # via pynxtools, -c requirements-dev.txt
mistune==3.0.2 # via nbconvert, -c requirements-dev.txt
mmtf-python==1.1.3 # via mdanalysis, -c requirements-dev.txt
@@ -125,6 +133,7 @@ nbconvert==7.16.4 # via jupyter, jupyter-server
nbformat==5.10.4 # via jupyter-server, nbclient, nbconvert
ndindex==1.8 # via blosc2
nest-asyncio==1.6.0 # via ipykernel
+netcdf4==1.6.5 # via electronicparsers, -c requirements-dev.txt
networkx==3.3 # via matid, nomad-lab, pymatgen, radioactivedecay, scikit-image, -c requirements-dev.txt
niondata==15.6.3 # via nionswift, nionswift-io
nionswift==16.11.0 # via pynxtools-em
@@ -139,8 +148,8 @@ nomad-normalizer-plugin-soap @ git+https://github.com/nomad-coe/nomad-normalizer
nomad-normalizer-plugin-spectra @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-spectra.git@ec147326b3485ca9c324aca8a8dea520eb01e7dc # via -r default_plugins.txt
nomad-normalizer-plugin-system @ git+https://github.com/nomad-coe/nomad-normalizer-plugin-system.git@01523ddbc85676a40af40f4747f5f13676f34c0f # via -r default_plugins.txt
nomad-porous-materials @ git+https://github.com/FAIRmat-NFDI/nomad-porous-materials.git@522f4a3208077f534f1c5e886527ee2104283d0b # via -r default_plugins.txt
-nomad-schema-plugin-run @ git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@92d120dc4c5f7f4bcd94990ed009f8ac0019acec # via nomad-schema-plugin-simulation-workflow, -r default_plugins.txt
-nomad-schema-plugin-simulation-workflow @ git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@c9bd20c0447aaf22a6477cb39bdf03dea4c597f8 # via nomad-normalizer-plugin-simulation-workflow, -r default_plugins.txt
+nomad-schema-plugin-run @ git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@92d120dc4c5f7f4bcd94990ed009f8ac0019acec # via atomisticparsers, databaseparsers, electronicparsers, nomad-schema-plugin-simulation-workflow, simulationparsers, workflowparsers, -r default_plugins.txt
+nomad-schema-plugin-simulation-workflow @ git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@c9bd20c0447aaf22a6477cb39bdf03dea4c597f8 # via atomisticparsers, databaseparsers, electronicparsers, nomad-normalizer-plugin-simulation-workflow, workflowparsers, -r default_plugins.txt
nomad-simulations==0.0.1 # via -r default_plugins.txt
notebook==7.1.3 # via jupyter
notebook-shim==0.2.4 # via jupyterlab, notebook
@@ -148,7 +157,7 @@ nptyping==1.4.4 # via nomad-lab, -c requirements-dev.txt
numba==0.60.0 # via diffsims, hyperspy, kikuchipy, orix, pyxem, sparse
numcodecs==0.13.0 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via zarr
numexpr==2.10.1 # via blosc2, hyperspy, pyfai, pyxem, tables
-numpy==1.26.4 # via ase, blosc2, contourpy, dask, diffsims, fabio, fairmat-readers-xrd, findiff, griddataformats, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, niondata, nionswift, nionswift-io, nionui, nomad-lab, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, pyedr, pyfai, pymatgen, pynxtools, pynxtools-xps, pyxem, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, transforms3d, xarray, xraydb, zarr, -c requirements-dev.txt
+numpy==1.26.4 # via ase, blosc2, cftime, contourpy, dask, diffsims, fabio, fairmat-readers-xrd, findiff, griddataformats, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nomad-lab, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pyedr, pyfai, pymatgen, pynxtools, pynxtools-xps, pyxem, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, transforms3d, xarray, xraydb, zarr, -c requirements-dev.txt
numpy-quaternion==2023.0.4 # via orix
openpyxl==3.1.5 # via nomad-lab, perovskite-solar-cell-database, -c requirements-dev.txt
orix==0.12.1.post0 # via diffsims, kikuchipy, pyxem
@@ -157,16 +166,17 @@ packaging==24.1 # via dask, deprecation, hyperspy, ipykernel, jupyter-
palettable==3.3.3 # via pymatgen, -c requirements-dev.txt
pandas==2.2.2 # via ifes-apt-tc-data-modeling, nomad-lab, panedr, pymatgen, pynxtools, radioactivedecay, xarray, -c requirements-dev.txt
pandocfilters==1.5.1 # via nbconvert
-panedr==0.8.0 # via nomad-lab, -c requirements-dev.txt
+panedr==0.8.0 # via atomisticparsers, nomad-lab, -c requirements-dev.txt
parmed==4.2.2 # via nomad-lab, -c requirements-dev.txt
parso==0.8.4 # via jedi
partd==1.4.2 # via dask
perovskite-solar-cell-database @ git+https://github.com/FAIRmat-NFDI/nomad-perovskite-solar-cells-database.git@f394d21abafeb659729af0c94e5f90949fce01c1 # via -r default_plugins.txt
pexpect==4.9.0 ; sys_platform != 'emscripten' and sys_platform != 'win32' # via ipython
+phonopy==2.11.0 # via asr, workflowparsers
pillow==10.4.0 # via fabio, imageio, matplotlib, nionswift, rdkit, scikit-image, -c requirements-dev.txt
pint==0.17 # via fairmat-readers-xrd, hyperspy, nomad-lab, pynxtools-xps, pynxtools-xrd, rosettasciio, -c requirements-dev.txt
platformdirs==4.2.2 # via jupyter-core, pooch, xraydb, -c requirements-dev.txt
-plotly==5.23.0 # via pymatgen, -c requirements-dev.txt
+plotly==5.23.0 # via asr, pymatgen, -c requirements-dev.txt
pooch==1.8.2 # via kikuchipy, orix
prettytable==3.11.0 # via hyperspy
prometheus-client==0.20.0 # via jupyter-server, -c requirements-dev.txt
@@ -179,11 +189,11 @@ pyasn1==0.6.0 # via pyasn1-modules, rfc3161ng, -c requirements-dev.t
pyasn1-modules==0.4.0 # via rfc3161ng, -c requirements-dev.txt
pybtex==0.24.0 # via pymatgen, -c requirements-dev.txt
pycparser==2.22 # via cffi, -c requirements-dev.txt
-pydantic==1.10.18 # via nomad-lab, nomad-porous-materials, -c requirements-dev.txt
+pydantic==1.10.18 # via atomisticparsers, databaseparsers, electronicparsers, nomad-lab, nomad-porous-materials, workflowparsers, -c requirements-dev.txt
pyedr==0.8.0 # via panedr, -c requirements-dev.txt
pyfai==2024.5.0 # via pyxem
pygments==2.18.0 # via ipython, jupyter-console, nbconvert, qtconsole, -c requirements-dev.txt
-pymatgen==2024.5.1 # via nomad-lab, nomad-porous-materials, -c requirements-dev.txt
+pymatgen==2024.5.1 # via asr, nomad-lab, nomad-porous-materials, -c requirements-dev.txt
pynxtools==0.5.0 # via pynxtools-apm, pynxtools-ellips, pynxtools-em, pynxtools-mpes, pynxtools-raman, pynxtools-stm, pynxtools-xps, pynxtools-xrd, -r default_plugins.txt
pynxtools-apm==0.2 # via pynxtools
pynxtools-ellips==0.0.4 # via pynxtools
@@ -204,7 +214,7 @@ pytz==2024.1 # via nionswift, nomad-lab, pandas, -c requirements-de
pywin32==306 ; platform_python_implementation != 'PyPy' and sys_platform == 'win32' # via jupyter-core, -c requirements-dev.txt
pywinpty==2.0.13 ; os_name == 'nt' # via jupyter-server, jupyter-server-terminals, terminado
pyxem==0.16.0 # via pynxtools-em
-pyyaml==6.0.2 # via dask, hyperspy, jupyter-events, kikuchipy, nomad-lab, pybtex, pynxtools, pynxtools-mpes, rosettasciio, -c requirements-dev.txt
+pyyaml==6.0.2 # via dask, electronicparsers, hyperspy, jupyter-events, kikuchipy, nomad-lab, phonopy, pybtex, pynxtools, pynxtools-mpes, rosettasciio, -c requirements-dev.txt
pyzeo==0.1.6 # via nomad-porous-materials
pyzmq==26.2.0 # via ipykernel, ipyparallel, jupyter-client, jupyter-console, jupyter-server, qtconsole
qtconsole==5.5.2 # via jupyter
@@ -221,15 +231,16 @@ ruamel-yaml==0.18.6 # via pymatgen, -c requirements-dev.txt
ruamel-yaml-clib==0.2.8 ; python_full_version < '3.13' and platform_python_implementation == 'CPython' # via ruamel-yaml, -c requirements-dev.txt
scikit-image==0.22.0 # via hyperspy, kikuchipy, pyxem
scikit-learn==1.5.1 # via kikuchipy, matid, nomad-lab, pyxem, -c requirements-dev.txt
-scipy==1.14.1 # via ase, diffsims, findiff, griddataformats, hyperspy, kikuchipy, lmfit, mdanalysis, niondata, nionswift, nomad-lab, orix, pyfai, pymatgen, pyxem, radioactivedecay, scikit-image, scikit-learn, sparse, xraydb, -c requirements-dev.txt
+scipy==1.14.1 # via ase, atomisticparsers, diffsims, findiff, griddataformats, hyperspy, kikuchipy, lmfit, mdanalysis, niondata, nionswift, nomad-lab, orix, pyfai, pymatgen, pyxem, radioactivedecay, scikit-image, scikit-learn, sparse, xraydb, -c requirements-dev.txt
send2trash==1.8.3 # via jupyter-server
setuptools==73.0.1 # via pynxtools-xps, radioactivedecay
silx==2.1.1 # via pyfai
+simulationparsers @ git+https://github.com/nomad-coe/simulation-parsers.git@bf69fd31e16e6aa21bd819db68e905f986ebb3c7 # via atomisticparsers, electronicparsers
six==1.16.0 # via anytree, asttokens, bleach, elasticsearch-dsl, pybtex, python-dateutil, rfc3339-validator, -c requirements-dev.txt
sniffio==1.3.1 # via anyio, httpx, -c requirements-dev.txt
soupsieve==2.6 # via beautifulsoup4, -c requirements-dev.txt
sparse==0.15.4 # via hyperspy
-spglib==2.5.0 # via matid, pymatgen, -c requirements-dev.txt
+spglib==2.5.0 # via asr, matid, phonopy, pymatgen, -c requirements-dev.txt
sqlalchemy==2.0.32 # via xraydb, -c requirements-dev.txt
stack-data==0.6.3 # via ipython
sympy==1.13.2 # via findiff, hyperspy, pymatgen, radioactivedecay, -c requirements-dev.txt
@@ -260,9 +271,11 @@ wcwidth==0.2.13 # via prettytable, prompt-toolkit, -c requirements-dev
webcolors==24.8.0 # via jsonschema, -c requirements-dev.txt
webencodings==0.5.1 # via bleach, tinycss2, -c requirements-dev.txt
websocket-client==1.8.0 # via jupyter-server
+werkzeug==3.0.4 # via flask
widgetsnbextension==4.0.13 # via ipywidgets
+workflowparsers @ git+https://github.com/nomad-coe/workflow-parsers.git@872eabb8dd53584278df26519a72d63652bad098 # via -r default_plugins.txt
wrapt==1.16.0 # via nomad-lab, -c requirements-dev.txt
-xarray==2024.7.0 # via nomad-lab, pynxtools, pynxtools-mpes, pynxtools-xps, -c requirements-dev.txt
+xarray==2024.7.0 # via nomad-lab, pynxtools, pynxtools-mpes, pynxtools-xps, workflowparsers, -c requirements-dev.txt
xmltodict==0.13.0 # via fairmat-readers-xrd, ifes-apt-tc-data-modeling, pynxtools-em, pynxtools-xrd
xraydb==4.5.4 # via pynxtools-em
zarr==2.18.2 ; platform_machine == 'AMD64' or platform_machine == 'x86_64' # via hyperspy
diff --git a/requirements.txt b/requirements.txt
index fcc4d37663730cb9777e214b14ffab83feeddd49..37631e02723784d2c19104976816fda185cd38b2 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -6,9 +6,8 @@ amqp==5.2.0 # via kombu
aniso8601==9.0.1 # via nomad-lab (pyproject.toml)
anyio==4.4.0 # via httpx, starlette, watchfiles
arrow==1.3.0 # via isoduration
-ase==3.22.1 # via asr, matid, nomad-lab (pyproject.toml)
+ase==3.22.1 # via matid, nomad-lab (pyproject.toml)
asgiref==3.8.1 # via nomad-lab (pyproject.toml)
-asr==0.4.1 # via nomad-lab (pyproject.toml)
async-generator==1.10 # via jupyterhub
async-property==0.2.2 # via python-keycloak
attrs==24.2.0 # via jsonschema
@@ -18,7 +17,6 @@ basicauth==0.4.1 # via nomad-lab (pyproject.toml)
beautifulsoup4==4.12.3 # via nomad-lab (pyproject.toml)
billiard==4.2.0 # via celery
bitarray==2.9.2 # via nomad-dos-fingerprints (dependencies/nomad-dos-fingerprints/pyproject.toml), nomad-lab (pyproject.toml)
-blinker==1.8.2 # via flask
cachetools==5.5.0 # via nomad-lab (pyproject.toml)
celery==5.4.0 # via nomad-lab (pyproject.toml)
certifi==2024.7.4 # via elasticsearch, httpcore, httpx, netcdf4, requests
@@ -26,7 +24,7 @@ certipy==0.1.3 # via jupyterhub
cffi==1.17.0 ; platform_python_implementation != 'PyPy' # via cryptography
cftime==1.6.4 # via netcdf4
charset-normalizer==3.3.2 # via requests
-click==8.1.7 # via asr, celery, click-didyoumean, click-plugins, click-repl, flask, uvicorn, nomad-lab (pyproject.toml)
+click==8.1.7 # via celery, click-didyoumean, click-plugins, click-repl, uvicorn, nomad-lab (pyproject.toml)
click-didyoumean==0.3.1 # via celery
click-plugins==1.1.1 # via celery
click-repl==0.3.0 # via celery
@@ -50,7 +48,6 @@ et-xmlfile==1.1.0 # via openpyxl
fastapi==0.99.1 # via h5grove, nomad-lab (pyproject.toml)
fasteners==0.19 # via mdanalysis
filelock==3.3.1 # via nomad-lab (pyproject.toml)
-flask==3.0.3 # via asr
fonttools==4.53.1 # via matplotlib
fqdn==1.5.1 # via jsonschema
gitdb==4.0.11 # via gitpython
@@ -60,7 +57,7 @@ griddataformats==1.0.2 # via mdanalysis
gunicorn==21.2.0 # via nomad-lab (pyproject.toml)
h11==0.14.0 # via httpcore, uvicorn
h5grove==1.3.0 # via nomad-lab (pyproject.toml)
-h5py==3.11.0 # via h5grove, phonopy, nomad-lab (pyproject.toml)
+h5py==3.11.0 # via h5grove, nomad-lab (pyproject.toml)
hjson==3.1.0 # via nomad-lab (pyproject.toml)
html5lib==1.1 # via nomad-lab (pyproject.toml)
httpcore==1.0.5 # via httpx
@@ -72,8 +69,8 @@ importlib-metadata==7.1.0 # via nomad-lab (pyproject.toml)
inflection==0.5.1 # via nomad-lab (pyproject.toml)
isodate==0.6.1 # via rdflib
isoduration==20.11.0 # via jsonschema
-itsdangerous==2.2.0 # via flask, nomad-lab (pyproject.toml)
-jinja2==3.1.4 # via flask, jupyterhub, sphinx
+itsdangerous==2.2.0 # via nomad-lab (pyproject.toml)
+jinja2==3.1.4 # via jupyterhub, sphinx
jmespath==1.0.1 # via nomad-lab (pyproject.toml)
joblib==1.4.2 # via mdanalysis, pymatgen, scikit-learn
jsonpointer==3.0.0 # via jsonschema
@@ -87,12 +84,12 @@ kombu==5.4.0 # via celery
lark==1.2.2 # via optimade
latexcodec==3.0.0 # via pybtex
lxml==5.3.0 # via lxml-html-clean, nomad-lab (pyproject.toml)
-lxml-html-clean==0.2.0 # via nomad-lab (pyproject.toml)
+lxml-html-clean==0.2.1 # via nomad-lab (pyproject.toml)
m2r==0.2.1 # via nomad-lab (pyproject.toml)
mako==1.3.5 # via alembic
-markupsafe==2.1.5 # via jinja2, mako, werkzeug
+markupsafe==2.1.5 # via jinja2, mako
matid==2.1.2 # via nomad-lab (pyproject.toml)
-matplotlib==3.9.2 # via ase, asr, mdanalysis, phonopy, pymatgen
+matplotlib==3.9.2 # via ase, mdanalysis, pymatgen
mda-xdrlib==0.2.0 # via mdanalysis, pyedr
mdanalysis==2.7.0 # via nomad-lab (pyproject.toml)
mistune==3.0.2 # via m2r
@@ -107,7 +104,7 @@ netcdf4==1.6.5 # via nomad-lab (pyproject.toml)
networkx==3.3 # via matid, pymatgen, nomad-lab (pyproject.toml)
nomad-openbis==1.0.0 # via nomad-lab (pyproject.toml)
nptyping==1.4.4 # via nomad-lab (pyproject.toml)
-numpy==1.26.4 # via ase, cftime, contourpy, griddataformats, h5grove, h5py, matid, matplotlib, mdanalysis, mrcfile, netcdf4, nptyping, pandas, phonopy, pyedr, pymatgen, rdkit, scikit-learn, scipy, spglib, tifffile, xarray, nomad-dos-fingerprints (dependencies/nomad-dos-fingerprints/pyproject.toml), nomad-lab (pyproject.toml)
+numpy==1.26.4 # via ase, cftime, contourpy, griddataformats, h5grove, h5py, matid, matplotlib, mdanalysis, mrcfile, netcdf4, nptyping, pandas, pyedr, pymatgen, rdkit, scikit-learn, scipy, spglib, tifffile, xarray, nomad-dos-fingerprints (dependencies/nomad-dos-fingerprints/pyproject.toml), nomad-lab (pyproject.toml)
oauthenticator==15.1.0 # via nomad-lab (pyproject.toml)
oauthlib==3.2.2 # via jupyterhub
openpyxl==3.1.5 # via nomad-lab (pyproject.toml)
@@ -119,10 +116,9 @@ pamela==1.2.0 ; sys_platform != 'win32' # via jupyterhub
pandas==2.2.2 # via nomad-openbis, panedr, pymatgen, xarray, eelsdbconverter (dependencies/parsers/eelsdb/pyproject.toml), nomad-lab (pyproject.toml)
panedr==0.8.0 # via nomad-lab (pyproject.toml)
parmed==4.2.2 # via nomad-lab (pyproject.toml)
-phonopy==2.27.0 # via asr
pillow==10.4.0 # via matplotlib, rdkit
pint==0.17 # via nomad-lab (pyproject.toml)
-plotly==5.23.0 # via asr, pymatgen
+plotly==5.23.0 # via pymatgen
prometheus-client==0.20.0 # via jupyterhub
prompt-toolkit==3.0.47 # via click-repl
psutil==6.0.0 ; sys_platform == 'win32' # via jupyterhub
@@ -134,7 +130,7 @@ pydantic==1.10.18 # via fastapi, optimade, nomad-lab (pyproject.toml)
pyedr==0.8.0 # via panedr
pygments==2.18.0 # via sphinx
pyjwt==2.6.0 # via nomad-lab (pyproject.toml)
-pymatgen==2024.5.1 # via asr, nomad-lab (pyproject.toml)
+pymatgen==2024.5.1 # via nomad-lab (pyproject.toml)
pymongo==4.6.3 # via mongoengine, optimade, nomad-lab (pyproject.toml)
pyopenssl==24.2.1 # via certipy
pyparsing==3.1.4 # via matplotlib, rdflib
@@ -149,7 +145,7 @@ python-magic-bin==0.4.14 ; sys_platform == 'win32' # via nomad-lab (pyproject.t
python-multipart==0.0.9 # via nomad-lab (pyproject.toml)
pytz==2024.1 # via pandas, nomad-lab (pyproject.toml)
pywin32==306 ; sys_platform == 'win32' # via docker
-pyyaml==6.0.2 # via phonopy, pybtex, uvicorn, nomad-lab (pyproject.toml)
+pyyaml==6.0.2 # via pybtex, uvicorn, nomad-lab (pyproject.toml)
rdflib==5.0.0 # via nomad-lab (pyproject.toml)
rdkit==2023.9.5 # via nomad-lab (pyproject.toml)
recommonmark==0.7.1 # via nomad-lab (pyproject.toml)
@@ -169,7 +165,7 @@ smmap==5.0.1 # via gitdb
sniffio==1.3.1 # via anyio, httpx
snowballstemmer==2.2.0 # via sphinx
soupsieve==2.6 # via beautifulsoup4
-spglib==2.5.0 # via asr, matid, phonopy, pymatgen
+spglib==2.5.0 # via matid, pymatgen
sphinx==8.0.2 # via recommonmark
sphinxcontrib-applehelp==2.0.0 # via sphinx
sphinxcontrib-devhelp==2.0.0 # via sphinx
@@ -202,12 +198,11 @@ uvicorn==0.30.6 # via h5grove, nomad-lab (pyproject.toml)
uvloop==0.20.0 ; platform_python_implementation != 'PyPy' and sys_platform != 'cygwin' and sys_platform != 'win32' # via uvicorn
validators==0.18.2 # via nomad-lab (pyproject.toml)
vine==5.1.0 # via amqp, celery, kombu
-watchfiles==0.23.0 # via uvicorn
+watchfiles==0.24.0 # via uvicorn
wcwidth==0.2.13 # via prompt-toolkit
webcolors==24.8.0 # via jsonschema
webencodings==0.5.1 # via html5lib
-websockets==13.0 # via uvicorn
-werkzeug==3.0.4 # via flask
+websockets==13.0.1 # via uvicorn
wrapt==1.16.0 # via nomad-lab (pyproject.toml)
xarray==2024.7.0 # via nomad-lab (pyproject.toml)
zipp==3.20.1 # via importlib-metadata
diff --git a/tests/datamodel/test_datamodel.py b/tests/datamodel/test_datamodel.py
index 5be9347c7d481a03706333d67aca74a70d938a65..ed8916ef3400a5df198af0c9d27800290da9b6ca 100644
--- a/tests/datamodel/test_datamodel.py
+++ b/tests/datamodel/test_datamodel.py
@@ -86,7 +86,7 @@ def test_common_metainfo():
@pytest.mark.skipif(runschema is None, reason=SCHEMA_IMPORT_ERROR)
def test_vasp_metainfo():
from runschema.run import Run
- from electronicparsers.vasp.metainfo import m_env # pylint: disable=unused-import
+ from electronicparsers.vasp.metainfo import vasp # pylint: disable=unused-import
run = Run()
assert 'vasp_src_date' in run.m_def.all_quantities
diff --git a/tests/test_config.py b/tests/test_config.py
index 1528b7192acec10c07b4dd514786a49b25b0d6de..5ea2a40fce49e5397caa4fe6a93ca7335dc3bc52 100644
--- a/tests/test_config.py
+++ b/tests/test_config.py
@@ -23,7 +23,7 @@ import yaml
from pydantic import ValidationError
from nomad.config import load_config
-from nomad.config.models.plugins import Parser, Schema
+from nomad.config.models.plugins import Parser, Schema, ParserEntryPoint
from nomad.utils import flatten_dict
from .utils import assert_log
@@ -287,9 +287,17 @@ def test_config_merge(conf_yaml, conf_env, conf_expected, mockopen, monkeypatch)
pytest.param(
{
'plugins': {
- 'options': {'parsers/vasp': {'mainfile_name_re': 'a'}},
+ 'options': {
+ 'electronicparsers:vasp_parser_entry_point': {
+ 'mainfile_name_re': 'a'
+ }
+ },
'entry_points': {
- 'options': {'parsers/vasp': {'mainfile_name_re': 'b'}}
+ 'options': {
+ 'electronicparsers:vasp_parser_entry_point': {
+ 'mainfile_name_re': 'b'
+ }
+ }
},
},
},
@@ -297,9 +305,9 @@ def test_config_merge(conf_yaml, conf_env, conf_expected, mockopen, monkeypatch)
'plugins': {
'entry_points': {
'options': {
- 'parsers/vasp': {
+ 'electronicparsers:vasp_parser_entry_point': {
'mainfile_name_re': 'a',
- 'python_package': 'electronicparsers.vasp',
+ 'plugin_package': 'electronicparsers',
}
}
}
@@ -323,9 +331,9 @@ def test_parser_plugins():
parsers = [
entry_point
for entry_point in config.plugins.entry_points.options.values()
- if isinstance(entry_point, Parser)
+ if isinstance(entry_point, (Parser, ParserEntryPoint))
]
- assert len(parsers) == 70
+ assert len(parsers) == 71
def test_plugin_polymorphism(mockopen, monkeypatch):