Commit 1e00fb37 authored by Alvin Noe Ladines's avatar Alvin Noe Ladines
Browse files

Implemented new orca parser

parent bddfbdb0
Pipeline #95788 passed with stages
in 23 minutes and 47 seconds
Subproject commit 271105a96fb0d6a1689cf11042db5ef3d01e7d08
Subproject commit 20ff2e550d0af009fb71c4d473176ad628e9a4ae
......@@ -139,6 +139,8 @@ class OptimadeNormalizer(SystemBasedNormalizer):
def get_value(quantity_def, default: Any = None, numpy: bool = False, unit=None) -> Any:
try:
value = self.section_run.section_system[-1].m_get(quantity_def)
if value is None:
return
if type(value) == np.ndarray and not numpy:
return value.tolist()
if isinstance(value, list) and numpy:
......
......@@ -36,6 +36,7 @@ from crystalparser import CrystalParser
from fhiaimsparser import FHIAimsParser
from excitingparser import ExcitingParser
from abinitparser import AbinitParser
from orcaparser import OrcaParser
try:
# these packages are not available without parsing extra, which is ok, if the
......@@ -229,16 +230,7 @@ parsers = [
# r'(?:\s*\n?)*This program is part of the open-source Quantum')
),
AbinitParser(),
LegacyParser(
name='parsers/orca', code_name='ORCA', code_homepage='https://orcaforum.kofo.mpg.de/',
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*')
),
OrcaParser(),
LegacyParser(
name='parsers/castep', code_name='CASTEP', code_homepage='http://www.castep.org/',
parser_class_name='castepparser.CastepParser',
......
Markdown is supported
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