From 63d6e65a898af275572fa54163f0d75938426fc5 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Fri, 18 Dec 2015 17:14:18 +0100
Subject: [PATCH] skeleton for parser specific meta info: cp2k, castep, gpaw,
lammps, octopus, quantum_espresso, turbomole
---
meta_info/nomad_meta_info/castep.nomadmetainfo.json | 10 ++++++++++
meta_info/nomad_meta_info/common.nomadmetainfo.json | 4 ++--
meta_info/nomad_meta_info/cp2k.nomadmetainfo.json | 2 +-
meta_info/nomad_meta_info/exciting.nomadmetainfo.json | 2 +-
meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json | 2 +-
meta_info/nomad_meta_info/gaussian.nomadmetainfo.json | 2 +-
meta_info/nomad_meta_info/gpaw.nomadmetainfo.json | 10 ++++++++++
meta_info/nomad_meta_info/lammps.nomadmetainfo.json | 10 ++++++++++
meta_info/nomad_meta_info/octopus.nomadmetainfo.json | 10 ++++++++++
.../quantum_espresso.nomadmetainfo.json | 10 ++++++++++
meta_info/nomad_meta_info/turbomole.nomadmetainfo.json | 10 ++++++++++
11 files changed, 66 insertions(+), 6 deletions(-)
create mode 100644 meta_info/nomad_meta_info/castep.nomadmetainfo.json
create mode 100644 meta_info/nomad_meta_info/gpaw.nomadmetainfo.json
create mode 100644 meta_info/nomad_meta_info/lammps.nomadmetainfo.json
create mode 100644 meta_info/nomad_meta_info/octopus.nomadmetainfo.json
create mode 100644 meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
create mode 100644 meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
diff --git a/meta_info/nomad_meta_info/castep.nomadmetainfo.json b/meta_info/nomad_meta_info/castep.nomadmetainfo.json
new file mode 100644
index 0000000..06610a0
--- /dev/null
+++ b/meta_info/nomad_meta_info/castep.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the CASTEP parser, all names are expected to start with castep_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json
index 8a69ef5..ab65c13 100644
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
@@ -1520,8 +1520,8 @@
"name": "section_basis_atom_centered",
"superNames": [
"section_basis",
- "section_basis_set_atom_centered",
- "section_atom"
+ "section_atom",
+ "section_basis_set_atom_centered"
]
}, {
"description": "Description of one or a sub group of basis function in this basis set",
diff --git a/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json b/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
index 8e9e843..c4687c1 100644
--- a/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/cp2k.nomadmetainfo.json
@@ -1,6 +1,6 @@
{
"type": "nomad_meta_info_1_0",
- "description": "Metainfo used by the CP2K parser, all names are expected to start with cp2k",
+ "description": "meta info used by the CP2K parser, all names are expected to start with cp2k_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
index c6cb844..a0499c1 100644
--- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
@@ -6,5 +6,5 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
- "metaInfos": []
+ "metaInfos": [ ]
}
diff --git a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
index 2148dd7..858aee6 100644
--- a/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
@@ -1,6 +1,6 @@
{
"type": "nomad_meta_info_1_0",
- "description": "meta info used by the fhi parser, all names are expected to start with fhi_aims",
+ "description": "meta info used by the FHI aims parser, all names are expected to start with fhi_aims_",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
diff --git a/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json b/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
index 6cd33ac..e5ce1d9 100644
--- a/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/gaussian.nomadmetainfo.json
@@ -6,5 +6,5 @@
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
- "metaInfos": []
+ "metaInfos": [ ]
}
diff --git a/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json b/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json
new file mode 100644
index 0000000..e835293
--- /dev/null
+++ b/meta_info/nomad_meta_info/gpaw.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the GPAW parser, all names are expected to start with gpaw_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
diff --git a/meta_info/nomad_meta_info/lammps.nomadmetainfo.json b/meta_info/nomad_meta_info/lammps.nomadmetainfo.json
new file mode 100644
index 0000000..f721a41
--- /dev/null
+++ b/meta_info/nomad_meta_info/lammps.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the lammps parser, all names are expected to start with lammps_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
diff --git a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
new file mode 100644
index 0000000..f7cfde2
--- /dev/null
+++ b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the octopus parser, all names are expected to start with octopus_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
diff --git a/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
new file mode 100644
index 0000000..7bdc05e
--- /dev/null
+++ b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the Quantum Espresso parser, all names are expected to start with qe_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
diff --git a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
new file mode 100644
index 0000000..ee9b6ec
--- /dev/null
+++ b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
@@ -0,0 +1,10 @@
+{
+ "type": "nomad_meta_info_1_0",
+ "description": "meta info used by the TURBOMOLE parser, all names are expected to start with turbomole_",
+ "dependencies": [ {
+ "relativePath": "common.nomadmetainfo.json"
+ }, {
+ "relativePath": "meta_types.nomadmetainfo.json"
+ }],
+ "metaInfos": [ ]
+}
--
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