diff --git a/nomad/parsing/__init__.py b/nomad/parsing/__init__.py
index 728f61288c5e6ade930c771f9f98bb404d804e78..af6858c7a81f3a90afdff293fcd85e897618a5dd 100644
--- a/nomad/parsing/__init__.py
+++ b/nomad/parsing/__init__.py
@@ -172,7 +172,7 @@ parsers = [
TemplateParser(),
ChaosParser(),
LegacyParser(
- name='parsers/phonopy', code_name='Phonopy',
+ name='parsers/phonopy', code_name='Phonopy' ,code_homepage='https://phonopy.github.io/phonopy/'
parser_class_name='phonopyparser.PhonopyParserWrapper',
# mainfile_contents_re=r'', # Empty regex since this code calls other DFT codes.
mainfile_name_re=(r'.*/phonopy-FHI-aims-displacement-0*1/control.in$')
@@ -190,19 +190,19 @@ parsers = [
supported_compressions=['gz', 'bz2', 'xz']
),
VaspOutcarParser(
- name='parsers/vasp-outcar', code_name='VASP',
+ name='parsers/vasp-outcar', code_name='VASP', code_homepage='https://www.vasp.at/',
parser_class_name='vaspparser.VaspOutcarParser',
mainfile_name_re=r'(.*/)?OUTCAR(\.[^\.]*)?',
mainfile_contents_re=(r'^\svasp\.')
),
LegacyParser(
- name='parsers/exciting', code_name='exciting',
+ name='parsers/exciting', code_name='exciting', code_homepage='http://exciting-code.org/',
parser_class_name='excitingparser.ExcitingParser',
mainfile_name_re=r'^.*.OUT(\.[^/]*)?$',
mainfile_contents_re=(r'EXCITING.*started')
),
LegacyParser(
- name='parsers/fhi-aims', code_name='FHI-aims',
+ name='parsers/fhi-aims', code_name='FHI-aims', code_homepage='https://aimsclub.fhi-berlin.mpg.de/',
parser_class_name='fhiaimsparser.FHIaimsParser',
mainfile_contents_re=(
r'^(.*\n)*'
@@ -211,7 +211,7 @@ parsers = [
)
),
LegacyParser(
- name='parsers/cp2k', code_name='CP2K',
+ name='parsers/cp2k', code_name='CP2K', code_homepage='https://www.cp2k.org/',
parser_class_name='cp2kparser.CP2KParser',
mainfile_contents_re=(
r'\*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED AT\s.*\n'
@@ -222,7 +222,7 @@ parsers = [
)
),
LegacyParser(
- name='parsers/crystal', code_name='Crystal',
+ name='parsers/crystal', code_name='Crystal', code_homepage='https://www.crystal.unito.it/',
parser_class_name='crystalparser.CrystalParser',
mainfile_contents_re=(
r'(CRYSTAL\s*\n\d+ \d+ \d+)|(CRYSTAL will run on \d+ processors)|'
@@ -234,7 +234,7 @@ parsers = [
# when searching through the first 500 bytes of main files. We decided
# to use only a portion of the regex to avoid that issue.
LegacyParser(
- name='parsers/cpmd', code_name='CPMD',
+ name='parsers/cpmd', code_name='CPMD', code_homepage='https://www.lcrc.anl.gov/for-users/software/available-software/cpmd/',
parser_class_name='cpmdparser.CPMDParser',
mainfile_contents_re=(
# r'\s+\*\*\*\*\*\* \*\*\*\*\*\* \*\*\*\* \*\*\*\* \*\*\*\*\*\*\s*'
@@ -248,14 +248,14 @@ parsers = [
)
),
LegacyParser(
- name='parsers/nwchem', code_name='NWChem',
+ name='parsers/nwchem', code_name='NWChem', code_homepage='http://www.nwchem-sw.org/',
parser_class_name='nwchemparser.NWChemParser',
mainfile_contents_re=(
r'Northwest Computational Chemistry Package \(NWChem\) (\d+\.)+\d+'
)
),
LegacyParser(
- name='parsers/bigdft', code_name='BigDFT',
+ name='parsers/bigdft', code_name='BigDFT', code_homepage='http://bigdft.org/',
parser_class_name='bigdftparser.BigDFTParser',
mainfile_contents_re=(
# r'__________________________________ A fast and precise DFT wavelet code\s*'
@@ -286,16 +286,16 @@ parsers = [
)
),
LegacyParser(
- name='parsers/wien2k', code_name='WIEN2k',
+ name='parsers/wien2k', code_name='WIEN2k', code_homepage='http://www.wien2k.at/',
parser_class_name='wien2kparser.Wien2kParser',
mainfile_contents_re=r'\s*---------\s*:ITE[0-9]+:\s*[0-9]+\.\s*ITERATION\s*---------'
),
LegacyParser(
- name='parsers/band', code_name='BAND',
+ name='parsers/band', code_name='BAND', code_homepage='https://www.scm.com/product/band_periodicdft/',
parser_class_name='bandparser.BANDParser',
mainfile_contents_re=r' +\* +Amsterdam Density Functional +\(ADF\)'),
LegacyParser(
- name='parsers/gaussian', code_name='Gaussian',
+ name='parsers/gaussian', code_name='Gaussian', code_homepage='http://gaussian.com/',
parser_class_name='gaussianparser.GaussianParser',
mainfile_mime_re=r'.*',
mainfile_contents_re=(
@@ -303,7 +303,7 @@ parsers = [
r'\s*Gaussian [0-9]+, Revision [A-Za-z0-9\.]*,')
),
LegacyParser(
- name='parsers/quantumespresso', code_name='Quantum Espresso',
+ name='parsers/quantumespresso', code_name='Quantum Espresso', code_homepage='https://www.quantum-espresso.org/',
parser_class_name='quantumespressoparser.QuantumEspressoParserPWSCF',
mainfile_contents_re=(
r'(Program PWSCF.*starts)|'
@@ -314,12 +314,12 @@ parsers = [
# r'(?:\s*\n?)*This program is part of the open-source Quantum')
),
LegacyParser(
- name='parsers/abinit', code_name='ABINIT',
+ name='parsers/abinit', code_name='ABINIT', code_homepage='https://www.abinit.org/',
parser_class_name='abinitparser.AbinitParser',
mainfile_contents_re=(r'^\n*\.Version\s*[0-9.]*\s*of ABINIT\s*')
),
LegacyParser(
- name='parsers/orca', code_name='ORCA',
+ name='parsers/orca', code_name='ORCA', code_homepage='https://orcaforum.kofo.mpg.de/',
parser_class_name='orcaparser.OrcaParser',
mainfile_contents_re=(
r'\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
@@ -329,22 +329,22 @@ parsers = [
r'\s*--- An Ab Initio, DFT and Semiempirical electronic structure package ---\s*')
),
LegacyParser(
- name='parsers/castep', code_name='CASTEP',
+ name='parsers/castep', code_name='CASTEP', code_homepage='http://www.castep.org/',
parser_class_name='castepparser.CastepParser',
mainfile_contents_re=(r'\s\|\s*CCC\s*AA\s*SSS\s*TTTTT\s*EEEEE\s*PPPP\s*\|\s*')
),
LegacyParser(
- name='parsers/dl-poly', code_name='DL_POLY',
+ name='parsers/dl-poly', code_name='DL_POLY', code_homepage='https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx',
parser_class_name='dlpolyparser.DlPolyParserWrapper',
mainfile_contents_re=(r'\*\* DL_POLY \*\*')
),
LegacyParser(
- name='parsers/lib-atoms', code_name='libAtoms',
+ name='parsers/lib-atoms', code_name='libAtoms', code_homepage='https://libatoms.github.io/',
parser_class_name='libatomsparser.LibAtomsParserWrapper',
mainfile_contents_re=(r'\s*<GAP_params\s')
),
LegacyParser(
- name='parsers/octopus', code_name='Octopus',
+ name='parsers/octopus', code_name='Octopus', code_homepage='https://octopus-code.org/',
parser_class_name='octopusparser.OctopusParserWrapper',
mainfile_contents_re=(r'\|0\) ~ \(0\) \|')
# We decided to use the octopus eyes instead of
@@ -352,20 +352,20 @@ parsers = [
),
# match gpaw2 first, other .gpw files are then considered to be "gpaw1"
LegacyParser(
- name='parsers/gpaw2', code_name='GPAW',
+ name='parsers/gpaw2', code_name='GPAW', code_homepage=None,
parser_class_name='gpawparser.GPAWParser2Wrapper',
mainfile_binary_header=b'GPAW',
mainfile_name_re=(r'^.*\.(gpw2|gpw)$'),
mainfile_mime_re=r'application/(x-tar|octet-stream)'
),
LegacyParser(
- name='parsers/gpaw', code_name='GPAW',
+ name='parsers/gpaw', code_name='GPAW', code_homepage='https://wiki.fysik.dtu.dk/gpaw/',
parser_class_name='gpawparser.GPAWParserWrapper',
mainfile_name_re=(r'^.*\.gpw$'),
mainfile_mime_re=r'application/(x-tar|octet-stream)'
),
LegacyParser(
- name='parsers/atk', code_name='ATK',
+ name='parsers/atk', code_name='ATK', code_homepage='https://www.synopsys.com/silicon/quantumatk.html',
parser_class_name='atkparser.ATKParserWrapper',
# mainfile_contents_re=r'', # We can't read .gpw as txt - of UlmGPAW|AFFormatGPAW'
mainfile_name_re=r'^.*\.nc',
@@ -373,7 +373,7 @@ parsers = [
mainfile_mime_re=r'application/octet-stream'
),
LegacyParser(
- name='parsers/gulp', code_name='gulp',
+ name='parsers/gulp', code_name='gulp', code_homepage='http://gulp.curtin.edu.au/gulp/',
parser_class_name='gulpparser.GULPParser',
mainfile_contents_re=(
r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*'
@@ -381,24 +381,24 @@ parsers = [
r'\s*\*\s*GENERAL UTILITY LATTICE PROGRAM\s*\*\s*')
),
LegacyParser(
- name='parsers/siesta', code_name='Siesta',
+ name='parsers/siesta', code_name='Siesta', code_homepage='https://departments.icmab.es/leem/siesta/',
parser_class_name='siestaparser.SiestaParser',
mainfile_contents_re=(
r'(Siesta Version: siesta-|SIESTA [0-9]\.[0-9]\.[0-9])|'
r'(\*\s*WELCOME TO SIESTA\s*\*)')
),
LegacyParser(
- name='parsers/elk', code_name='elk',
+ name='parsers/elk', code_name='elk', code_homepage='http://elk.sourceforge.net/',
parser_class_name='elkparser.ElkParser',
mainfile_contents_re=r'\| Elk version [0-9.a-zA-Z]+ started \|'
),
LegacyParser(
- name='parsers/elastic', code_name='elastic',
+ name='parsers/elastic', code_name='elastic', code_homepage='http://exciting-code.org/elastic',
parser_class_name='elasticparser.ElasticParser',
mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*'
),
LegacyParser(
- name='parsers/gamess', code_name='GAMESS',
+ name='parsers/gamess', code_name='GAMESS', code_homepage='https://www.msg.chem.iastate.edu/gamess/versions.html',
parser_class_name='gamessparser.GamessParser',
mainfile_contents_re=(
r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
@@ -406,61 +406,62 @@ parsers = [
r'\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*')
),
LegacyParser(
- name='parsers/turbomole', code_name='turbomole',
+ name='parsers/turbomole', code_name='turbomole', code_homepage='https://www.turbomole.org/',
parser_class_name='turbomoleparser.TurbomoleParser',
mainfile_contents_re=(
r'Copyright \(C\) [0-9]+ TURBOMOLE GmbH, Karlsruhe')
),
LegacyParser(
- name='parsers/skeleton', code_name='skeleton', domain='ems',
+ name='parsers/skeleton', code_name='skeleton', code_homepage=None,
+ domain='ems',
parser_class_name='skeletonparser.SkeletonParserInterface',
mainfile_mime_re=r'(application/json)|(text/.*)',
mainfile_contents_re=(r'skeleton experimental metadata format')
),
LegacyParser(
- name='parsers/mpes', code_name='mpes', domain='ems',
+ name='parsers/mpes', code_name='mpes', code_homepage='https://github.com/mpes-kit/mpes', domain='ems',
parser_class_name='mpesparser.MPESParserInterface',
mainfile_mime_re=r'(application/json)|(text/.*)',
mainfile_name_re=(r'.*.meta'),
mainfile_contents_re=(r'"data_repository_name": "zenodo.org"')
),
LegacyParser(
- name='parsers/aptfim', code_name='mpes', domain='ems',
+ name='parsers/aptfim', code_name='mpes', code_homepage='https://github.com/mpes-kit/mpes', domain='ems',
parser_class_name='aptfimparser.APTFIMParserInterface',
mainfile_mime_re=r'(application/json)|(text/.*)',
mainfile_name_re=(r'.*.aptfim')
),
LegacyParser(
- name='parsers/eels', code_name='eels', domain='ems',
+ name='parsers/eels', code_name='eels', code_homepage='https://eelsdb.eu/', domain='ems',
parser_class_name='eelsparser.EelsParserInterface',
mainfile_mime_re=r'text/.*',
mainfile_name_re=(r'.*.txt'),
mainfile_contents_re=(r'api_permalink = https://api\.eelsdb\.eu')
),
LegacyParser(
- name='parsers/qbox', code_name='qbox', domain='dft',
+ name='parsers/qbox', code_name='qbox', code_homepage='http://qboxcode.org/', domain='dft',
parser_class_name='qboxparser.QboxParser',
mainfile_mime_re=r'(application/xml)|(text/.*)',
mainfile_contents_re=(r'http://qboxcode.org')
),
LegacyParser(
- name='parsers/dmol', code_name='DMol3', domain='dft',
+ name='parsers/dmol', code_name='DMol3', code_homepage='http://dmol3.web.psi.ch/dmol3.html', domain='dft',
parser_class_name='dmol3parser.Dmol3Parser',
mainfile_name_re=r'.*\.outmol',
mainfile_contents_re=r'Materials Studio DMol\^3'
),
LegacyParser(
- name='parsers/fleur', code_name='fleur', domain='dft',
+ name='parsers/fleur', code_name='fleur', code_homepage='https://www.flapw.de/', domain='dft',
parser_class_name='fleurparser.FleurParser',
mainfile_contents_re=r'This output is generated by fleur.'
),
LegacyParser(
- name='parsers/molcas', code_name='MOLCAS', domain='dft',
+ name='parsers/molcas', code_name='MOLCAS', code_homepage='http://www.molcas.org/', domain='dft',
parser_class_name='molcasparser.MolcasParser',
mainfile_contents_re=r'M O L C A S'
),
LegacyParser(
- name='parsers/onetep', code_name='ONETEP', domain='dft',
+ name='parsers/onetep', code_name='ONETEP', code_homepage='https://www.onetep.org/', domain='dft',
parser_class_name='onetepparser.OnetepParser',
mainfile_contents_re=r'####### # # ####### ####### ####### ######'
)
@@ -468,19 +469,23 @@ parsers = [
empty_parsers = [
EmptyParser(
- name='missing/octopus', code_name='Octopus', domain='dft',
+ name='missing/octopus', code_name='Octopus', code_homepage='https://octopus-code.org/',
+ domain='dft',
mainfile_name_re=r'(inp)|(.*/inp)'
),
EmptyParser(
- name='missing/crystal', code_name='Crystal', domain='dft',
+ name='missing/crystal', code_name='Crystal', code_homepage='https://www.crystal.unito.it/index.php',
+ domain='dft',
mainfile_name_re=r'.*\.cryst\.out'
),
EmptyParser(
- name='missing/wien2k', code_name='WIEN2k', domain='dft',
+ name='missing/wien2k', code_name='WIEN2k', code_homepage='http://www.wien2k.at/',
+ domain='dft',
mainfile_name_re=r'.*\.scf'
),
EmptyParser(
- name='missing/fhi-aims', code_name='FHI-aims', domain='dft',
+ name='missing/fhi-aims', code_name='FHI-aims', code_homepage='https://aimsclub.fhi-berlin.mpg.de/',
+ domain='dft',
mainfile_name_re=r'.*\.fhiaims'
)
]