From 52b669ce54d957c6bbfef8bb828c1cda7bc9ade9 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Tue, 15 Sep 2020 17:27:54 +0200
Subject: [PATCH] Manually added parser metadata.
---
.gitignore | 1 -
Dockerfile | 1 -
gui/src/parserMetadata.json | 414 ++++++++++++++++++++++++++++++++++++
3 files changed, 414 insertions(+), 2 deletions(-)
create mode 100644 gui/src/parserMetadata.json
diff --git a/.gitignore b/.gitignore
index 13204b6f81..25384ba2bb 100644
--- a/.gitignore
+++ b/.gitignore
@@ -31,4 +31,3 @@ setup.json
parser.osio.log
gui/src/metainfo.json
gui/src/searchQuantities.json
-gui/src/parserMetadata.json
diff --git a/Dockerfile b/Dockerfile
index ea0098778a..693a141c91 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -69,7 +69,6 @@ RUN python setup.py sdist
RUN cp dist/nomad-lab-*.tar.gz dist/nomad-lab.tar.gz
RUN python -m nomad.cli dev metainfo > gui/src/metainfo.json
RUN python -m nomad.cli dev search-quantities > gui/src/searchQuantities.json
-RUN python -m nomad.cli dev parser-metadata > gui/src/parserMetadata.json
RUN python -m nomad.cli dev toolkit-metadata > gui/src/toolkitMetadata.json
WORKDIR /install/docs
RUN make html
diff --git a/gui/src/parserMetadata.json b/gui/src/parserMetadata.json
new file mode 100644
index 0000000000..eda6feb57e
--- /dev/null
+++ b/gui/src/parserMetadata.json
@@ -0,0 +1,414 @@
+{
+ "ABINIT": {
+ "codeLabel": "ABINIT",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.abinit.org/",
+ "parserDirName": "dependencies/parsers/abinit/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-abinit",
+ "parserSpecific": "",
+ "tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`*.out` | **Mainfile:** a plain text file w/ **user-defined** name|\n|`*.files`|plain text; user-defined filenames |\n|`*.in`| plain text, input parameters|\n|`*_o_DDB`|binary file, Derivative DataBases of total energy|\n|`*_o_DEN`|binary file, charge density|\n|`*_o_EIG`|text file, eigenvalues|\n|`*_o_WFK`|binary file, wavefunction|\n|`log` | plain text, redirection of screen output (`stdout`)|\n"
+ },
+ "Amber": {
+ "codeLabel": "Amber",
+ "codeLabelStyle": "only first character in capitals",
+ "codeUrl": "http://ambermd.org/",
+ "parserDirName": "dependencies/parsers/amber/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber",
+ "parserSpecific": "The Amber parser supports the SANDER and PMEMD Molecular Dynamics codes.\n",
+ "tableOfFiles": ""
+ },
+ "ASAP": {
+ "codeLabel": "ASAP",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://wiki.fysik.dtu.dk/asap",
+ "parserDirName": "dependencies/parsers/asap/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-asap",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "ATK": {
+ "codeLabel": "QuantumATK",
+ "codeLabelStyle": "capitals: Q, A, T, K",
+ "codeUrl": "https://www.synopsys.com/silicon/quantumatk.html",
+ "parserDirName": "dependencies/parsers/atk/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-atk",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "BAND": {
+ "codeLabel": "BAND",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.scm.com/product/band_periodicdft/",
+ "parserDirName": "dependencies/parsers/band/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-band",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "BigDFT": {
+ "codeLabel": "BigDFT",
+ "codeLabelStyle": "Capitals: B,D,F,T,",
+ "codeUrl": "http://bigdft.org/",
+ "parserDirName": "dependencies/parsers/bigdft/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-bigdft",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "CASTEP": {
+ "codeLabel": "CASTEP",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "http://www.castep.org/",
+ "parserDirName": "dependencies/parsers/castep/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-castep",
+ "parserSpecific": "### CASTEP output examples\n[Note: The list below is much shorter than the existing examples]\nA few output files to test the parser are provided in the directory `castep/test/examples/*/`.\n\n FILE NAME | FILE DESCRIPTION\n __________________|___________________________________________________\n \"Si2.castep_v_1\" --> Single Point Calculation (minimum verbosity)\n \"Si2.castep_v_2\" --> Single Point Calculation (medium verbosity)\n \"Si2.castep_v_3\" --> Single Point Calculation (maximum verbosity)\n\n \"Si2.castep_b_v_1\" --> Band Structure Calculation (minimum verbosity)\n \"Si2.castep_b_v_2\" --> Band Structure Calculation (medium verbosity)\n \"Si2.castep_b_v_3\" --> Band Structure Calculation (maximum verbosity)\n",
+ "tableOfFiles": ""
+ },
+ "Charmm": {
+ "codeLabel": "CHARMM",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.charmm.org/charmm/",
+ "parserDirName": "dependencies/parsers/charmm/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-charmm",
+ "tableOfFiles": ""
+ },
+ "CP2K": {
+ "codeLabel": "CP2K",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.cp2k.org/",
+ "parserDirName": "dependencies/parsers/cp2k/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k",
+ "parserSpecific": "## Usage notes\nThe parser is based on CP2K 2.6.2.\n\nThe CP2K input setting\n[PRINT_LEVEL](https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PRINT_LEVEL)\ncontrols the amount of details that are outputted during the calculation. The\nhigher this setting is, the more can be parsed from the upload.\n\nThe parser will try to find the paths to all the input and output files, but if\nthey are located very deep inside some folder structure or outside the folder\nwhere the output file is, the parser will not be able to locate them. For this\nreason it is recommended to keep the upload structure as flat as possible.\n\nHere is a list of features/fixes that would make the parsing of CP2K results\neasier:\n- The pdb trajectory output doesn't seem to conform to the actual standard as\n the different configurations are separated by the END keyword which is\n supposed to be written only once in the file. The [format\n specification](http://www.wwpdb.org/documentation/file-format) states that\n different configurations should start with MODEL and end with ENDMDL tags.\n- The output file should contain the paths/filenames of different input and\n output files that are accessed during the program run. This data is already\n available for some files (input file, most files produced by MD), but many\n are not mentioned.\n",
+ "tableOfFiles": ""
+ },
+ "CPMD": {
+ "codeLabel": "CPMD",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.cpmd.org/",
+ "parserDirName": "dependencies/parsers/cpmd/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Crystal": {
+ "codeLabel": "CRYSTAL",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "https://www.crystal.unito.it/",
+ "parserDirName": "dependencies/parsers/crystal/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "DFTb plus": {
+ "codeLabel": "DFTB+",
+ "codeLabelStyle": "all in capitals; use + instead of word",
+ "codeUrl": "http://www.dftbplus.org/",
+ "parserDirName": "dependencies/parsers/dftbplus/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dftb-plus",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "DL_POLY": {
+ "codeLabel": "DL_POLY",
+ "codeLabelStyle": "all capitals and underscore, not dash (minus)",
+ "codeUrl": "https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx",
+ "parserDirName": "dependencies/parsers/dl-poly/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dl-poly",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "DMol3": {
+ "codeLabel": "DMol3 ",
+ "codeLabelStyle": "Capitals: D, M",
+ "codeUrl": "http://dmol3.web.psi.ch/",
+ "parserDirName": "dependencies/parsers/dmol3/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-dmol3",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "eels": {
+ "codeLabel": "EELSDB",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://eelsdb.eu/",
+ "parserDirName": "dependencies/parsers/eelsdb/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/eelsdb",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "elastic": {
+ "codeLabel": "ElaStic",
+ "codeLabelStyle": "capitals: E, S. This is part of the exciting project",
+ "codeUrl": "http://exciting-code.org/elastic",
+ "parserDirName": "dependencies/parsers/elastic/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "elk": {
+ "codeLabel": "Elk",
+ "codeLabelStyle": "Only E in capitals",
+ "codeUrl": "http://elk.sourceforge.net/",
+ "parserDirName": "dependencies/parsers/elk/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elk",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "exciting": {
+ "codeLabel": "exciting",
+ "codeLabelStyle": "All in LOWER case",
+ "codeUrl": "http://exciting-code.org/",
+ "parserDirName": "dependencies/parsers/exciting/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-exciting",
+ "parserSpecific": "",
+ "tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`INFO.OUT`| mainfile|\n|`BAND-QP.OUT`| |\n|`BANDLINES.OUT`| |\n|`DIELTENS0*.OUT`| |\n|`DIELTENS0_NOSYM*.OUT`| |\n|`EIGVAL.OUT`| |\n|`EPSILON_*FXC*_OC*.OUT `| |\n|`EPSILON_*NLF_FXC*_OC*.OUT`| |\n|`EPSILON_BSE*_SCR*_OC*.OUT`| |\n|`EVALQP.DAT or EVALQP.TXT`| |\n|`EXCITON_BSE*_SCR*_OC*.OUT`| |\n|`FERMISURF.bxsf`| |\n|`GQPOINTS*.OUT`| |\n|`GW_INFO.OUT`| |\n|`INFO_VOL `| |\n|`LOSS_*FXC*_OC*.OUT`| |\n|`LOSS_*NLF_*FXC*_OC*.OUT`| |\n|`QPOINTS.OUT`| |\n|`SIGMA_*FXC*_OC*.OUT`| |\n|`SIGMA_*NLF_FXC*_OC*.OUT `| |\n|`SIGMA_BSE*_SCR*_OC*.OUT `| |\n|`TDOS-QP.OUT` | time dependent DOS|\n|`bandstructure-qp.dat`| |\n|`bandstructure.xml`| (vertexLabGWFile)|\n|`bandstructure.xml`| |\n|`dos.xml`| |\n|`input-gw.xml `| |\n|`input.xml`|(GSFile) |\n|`input.xml`| (XSFile)|\n|`str.out`| |\n"
+ },
+ "FHI-aims": {
+ "codeLabel": "FHI-aims",
+ "codeLabelStyle": "Capitals: FHI, the rest in lowercase; use dash.",
+ "codeUrl": "https://aimsclub.fhi-berlin.mpg.de/",
+ "parserDirName": "dependencies/parsers/fhi-aims/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fhi-aims",
+ "parserSpecific": "",
+ "tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`<text_file>` | **Mainfile**, plain text file w/arbitrary name, e.g., `<output,control, aims,...>.out` |\n|`control.in` | Runtime information |\n|`geometry.in` | Material's atomic-structure information, |\n|AUX FILES| Description|\n|`<atoml_label>_l_proj_dos.out`| Angular-momentum-resolved DOS @ Fermi Energy|\n|`<atoml_label>_l_proj_dos_raw.out`| Angular-momentum-resolved DOS @ vacuum|\n|`KS_DOS_total.dat`| Kohn-Sham total DOS @ Fermi Energy |\n|`KS_DOS_total_raw.dat`| Kohn-Sham total DOS @ vacuum |\n|`Mulliken.out` **WARNING-->**|Mulliken charge analysis on all atoms. **WARNING** not yet read by NOMAD's parser|\n|`atom_proj_dos_<atom_name><index>_raw.dat` | Atom-projected DOS @ vacuum|\n|`atom_projected_dos_<atom_name><index>.dat` | Atom-projected DOS @ Fermi Energy|\n|`band<spin><segment>.out` | bandstructure file |\n"
+ },
+ "fleur": {
+ "codeLabel": "Fleur",
+ "codeLabelStyle": "Found: 1) only F in capitals, 2) all in capitals.",
+ "codeUrl": "https://www.flapw.de/",
+ "parserDirName": "dependencies/parsers/fleur/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fleur",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "fplo": {
+ "codeLabel": "FPLO",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.fplo.de/",
+ "parserDirName": "dependencies/parsers/fplo/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-fplo",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "GAMESS": {
+ "codeLabel": "GAMESS",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.msg.chem.iastate.edu/",
+ "parserDirName": "dependencies/parsers/gamess/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Gaussian": {
+ "codeLabel": "Gaussian",
+ "codeLabelStyle": "Capitals: G",
+ "codeUrl": "http://gaussian.com",
+ "parserDirName": "dependencies/parsers/gaussian/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gaussian",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "GPAW": {
+ "codeLabel": "GPAW",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://wiki.fysik.dtu.dk/gpaw/",
+ "parserDirName": "dependencies/parsers/gpaw/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gpaw",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Gromacs": {
+ "codeLabel": "GROMACS",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "http://www.gromacs.org/",
+ "parserDirName": "dependencies/parsers/gromacs/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromacs",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Gromos": {
+ "codeLabel": "GROMOS",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "http://www.gromos.net/",
+ "parserDirName": "dependencies/parsers/gromos/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gromos",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "gulp": {
+ "codeLabel": "GULP",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "http://gulp.curtin.edu.au/gulp/",
+ "parserDirName": "dependencies/parsers/gulp/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gulp",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "lammps": {
+ "codeLabel": "LAMMPS",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://lammps.sandia.gov/",
+ "parserDirName": "dependencies/parsers/lammps/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lammps",
+ "tableOfFiles": ""
+ },
+ "libAtoms": {
+ "codeLabel": "libAtoms",
+ "codeLabelStyle": "Capitals: A",
+ "codeUrl": "http://libatoms.github.io/",
+ "parserDirName": "dependencies/parsers/lib-atoms/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-lib-atoms",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "MOLCAS": {
+ "codeLabel": "Molcas",
+ "codeLabelStyle": "Capitals: M; also seen all in capitals",
+ "codeUrl": "http://molcas.org/",
+ "parserDirName": "dependencies/parsers/molcas/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-molcas",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "MOPAC": {
+ "codeLabel": "MOPAC",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "http://openmopac.net/",
+ "parserDirName": "dependencies/parsers/mopac/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-mopac",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "mpes": {
+ "codeLabel": "APTFIM",
+ "codeLabelStyle": "all in capitals",
+ "codeUrl": "??",
+ "parserDirName": "dependencies/parsers/aptfim/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/mkuehbac/parser-aptfim",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Namd": {
+ "codeLabel": "NAMD",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "http://www.ks.uiuc.edu/Research/namd/",
+ "parserDirName": "dependencies/parsers/namd/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-namd",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "NWChem": {
+ "codeLabel": "NWChem",
+ "codeLabelStyle": "Capitals: N, W, C",
+ "codeUrl": "https://nwchemgit.github.io/",
+ "parserDirName": "dependencies/parsers/nwchem/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-nwchem",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Octopus": {
+ "codeLabel": "Octopus",
+ "codeLabelStyle": "Capitals: O",
+ "codeUrl": "https://octopus-code.org/",
+ "parserDirName": "dependencies/parsers/octopus/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-octopus",
+ "parserSpecific": "",
+ "tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`<text_file>` | **Mainfile:** a plain text file w/arbitrary name|\n|`exec/` | Subdir for runtime information |\n|`exec/parser.log` | Input variables (user-defined & default values) |\n|`inp`| input file|\n|`parse.log`| **Warining** : probably obsolete|\n|`restart/`| Data to restart a calculation, e.g., `restart/gs/` is for ground-state|\n|`static/` | Subdir to report static part of a calculation|\n|`static/eigenvalues`| |\n|`static/info` | General info on static part|\n"
+ },
+ "ONETEP": {
+ "codeLabel": "ONETEP",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.onetep.org/",
+ "parserDirName": "dependencies/parsers/onetep/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-onetep",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "OpenKIM": {
+ "codeLabel": "openKIM",
+ "codeLabelStyle": "Capitals: K,I,M",
+ "codeUrl": "https://openkim.org/",
+ "parserDirName": "dependencies/parsers/openkim/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-openkim",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "ORCA": {
+ "codeLabel": "ORCA",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.faccts.de/orca/",
+ "parserDirName": "dependencies/parsers/orca/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Phonopy": {
+ "codeLabel": "Phonopy",
+ "codeLabelStyle": "Capitals: P",
+ "codeUrl": "https://phonopy.github.io/phonopy/",
+ "parserDirName": "dependencies/parsers/phonopy/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-phonopy",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "qbox": {
+ "codeLabel": "Qbox",
+ "codeLabelStyle": "Capitals: Q",
+ "codeUrl": "http://qboxcode.org/",
+ "parserDirName": "dependencies/parsers/qbox/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-qbox",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "Quantum Espresso": {
+ "codeLabel": "QUANTUM ESPRESSO",
+ "codeLabelStyle": "All in capitals, separated by space",
+ "codeUrl": "http://www.quantum-espresso.org/",
+ "parserDirName": "dependencies/parsers/quantum-espresso/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-quantum-espresso",
+ "parserSpecific": "",
+ "tableOfFiles": "|Filename| Description|\n|---|---|\n|`<text_file>`|**Mainfile:** a plain text file w/arbitrary name. \\\nOne of the top lines must contain '`Program PWSCF.*starts`', \\\nwhere '`.*`' means an arbitrary number '`*`' of arbitrary \\\ncharacters '`.`'|\"\n"
+ },
+ "Siesta": {
+ "codeLabel": "SIESTA",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://departments.icmab.es/leem/siesta/",
+ "parserDirName": "dependencies/parsers/siesta/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-siesta",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "TINKER": {
+ "codeLabel": "Tinker",
+ "codeLabelStyle": "Capitals: T",
+ "codeUrl": "https://dasher.wustl.edu/tinker/",
+ "parserDirName": "dependencies/parsers/tinker/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-tinker",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "turbomole": {
+ "codeLabel": "TURBOMOLE",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.turbomole.org/",
+ "parserDirName": "dependencies/parsers/turbomole/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-turbomole",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ },
+ "VASP": {
+ "codeLabel": "VASP",
+ "codeLabelStyle": "All in capitals",
+ "codeUrl": "https://www.vasp.at/",
+ "parserDirName": "dependencies/parsers/vasp/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-vasp",
+ "parserSpecific": "",
+ "tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`vasprun.xml` | **Mainfile** in plain-text (structured) XML format |\n|`OUTCAR` | plain-text (semi-structured) file, VAPS's detailed output. Read by NOMAD only as fallback to parse `outcar` data |\n"
+ },
+ "WIEN2k": {
+ "codeLabel": "WIEN2k",
+ "codeLabelStyle": "All in capitals, except k",
+ "codeUrl": "http://www.wien2k.at/",
+ "parserDirName": "dependencies/parsers/wien2k/",
+ "parserGitUrl": "https://gitlab.mpcdf.mpg.de/nomad-lab/parser-wien2k",
+ "parserSpecific": "",
+ "tableOfFiles": ""
+ }
+}
--
GitLab