Initial vasp h5 parser

nomad-coe · Dec 12, 2024 · dcfdc5b · dcfdc5b
1 parent 21241c1
commit dcfdc5b
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Showing 2 changed files with 306 additions and 92 deletions.
diff --git a/electronicparsers/__init__.py b/electronicparsers/__init__.py
@@ -1053,6 +1053,36 @@ def load(self):
     },
 )
 
+vasph5_parser_entry_point = EntryPoint(
+    name='parsers/vasph5',
+    aliases=['parsers/vasph5'],
+    description='NOMAD parser for VASP HDF5 output.',
+    python_package='electronicparsers.vasp',
+    mainfile_contents_dict={
+        '__mime:application/x-hdf5': {'input': {'__has_key': 'incar'}}
+    },
+    mainfile_mime_re='application/.*',
+    mainfile_name_re='.*[^/]*h5[^/]*',
+    supported_compressions=['gz', 'bz2', 'xz'],
+    parser_class_name='electronicparsers.vasp.VASPParser',
+    code_name='VASP',
+    code_homepage='https://www.vasp.at/',
+    code_category='Atomistic code',
+    metadata={
+        'codeCategory': 'Atomistic code',
+        'codeLabel': 'VASP',
+        'codeLabelStyle': 'All in capitals',
+        'codeName': 'vasp',
+        'codeUrl': 'https://www.vasp.at/',
+        'parserDirName': 'dependencies/electronic/electronicparsers/vasp/',
+        'parserGitUrl': 'https://github.com/nomad-coe/electronic-parsers.git',
+        'parserSpecific': '',
+        'preamble': '',
+        'status': 'production',
+        '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",
+    },
+)
+
 w2dynamics_parser_entry_point = EntryPoint(
     name='parsers/w2dynamics',
     aliases=['parsers/w2dynamics'],