Commit 52dfe361 authored by Daniel Speckhard's avatar Daniel Speckhard
Browse files

Added ORCA parser.

parent 7d7b0e57
Pipeline #43931 failed with stages
in 9 minutes and 49 seconds
......@@ -55,3 +55,6 @@
path = dependencies/parsers/abinit
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-abinit
[submodule "dependencies/parsers/orca"]
path = dependencies/parsers/orca
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-orca
Subproject commit 248e14fd36539380eed6a4e2a41986d3317d9ac3
......@@ -46,12 +46,12 @@ class SystemNormalizer(SystemBasedNormalizer):
""" Main normalizer that runs system, syste_type and symmetry analysis."""
self.atom_labels = section_system['atom_labels']
# print("self.atom_labels")
# print(self.atom_labels)
# self.atom_labels = 'Fe' #['Fe2']
self.atom_species = section_system['atom_atom_numbers']
self.atom_positions = section_system['atom_positions']
self.periodic_dirs = section_system['configuration_periodic_dimensions']
# Assume if no config for periodic dimensions that we simply don't have any.
# TODO: @dts, this may be something we should change since many DFT programs
# have implicit periodicity. Talk with Georg/Claudia.
self.periodic_dirs = section_system.get('configuration_periodic_dimensions', None)
# Try to first read the cell information from the renamed metainfo
# lattice_vectors, if this doesn't work try the depreciated name
# simulation_cell. Otherwise, if neither are present, assign None.
......@@ -309,4 +309,4 @@ class SystemNormalizer(SystemBasedNormalizer):
if nomad_classification == 'Atom' and (len(self.atom_labels) > 1):
nomad_classification = 'Molecule / Cluster'
return nomad_classification
return nomad_classification
\ No newline at end of file
......@@ -259,6 +259,16 @@ parsers = [
name='parsers/abinit',
parser_class_name='abinitparser.AbinitParser',
mainfile_contents_re=(r'^\n\.Version\s*[0-9.]*\s*of ABINIT\s*')
),
LegacyParser(
name='parsers/orca',
parser_class_name='orcaparser.OrcaParser',
mainfile_contents_re=(
r'\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
r'\s+\* O R C A \*\s*'
r'\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
r'\s*'
r'\s*--- An Ab Initio, DFT and Semiempirical electronic structure package ---\s*')
)
]
......
This diff is collapsed.
......@@ -42,14 +42,15 @@ parser_examples = [
# ('parsers/band', 'tests/data/parsers/band_adf.out'), # causes spglib to segfault
('parsers/gaussian', 'tests/data/parsers/gaussian/aniline.out'),
('parsers/abinit', 'tests/data/parsers/abinit/Fe.out'),
('parsers/quantumespresso', 'tests/data/parsers/quantum-espresso/benchmark.out')
('parsers/quantumespresso', 'tests/data/parsers/quantum-espresso/benchmark.out'),
('parsers/orca', 'tests/data/parsers/orca/orca3dot2706823.out')
]
faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
correct_num_output_files = 20
correct_num_output_files = 21
class TestLocalBackend(object):
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment