Commit 607c2ef4 authored by Daniel Speckhard's avatar Daniel Speckhard
Browse files

Added Gamess parser.

parent 16705cce
Pipeline #45443 failed with stages
in 34 minutes and 1 second
......@@ -94,3 +94,6 @@
[submodule "dependencies/parsers/elastic"]
path = dependencies/parsers/elastic
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic
[submodule "dependencies/parsers/gamess"]
path = dependencies/parsers/gamess
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess
Subproject commit 92005ec9ff4b8e13bd86373d14bd5fafe2b52cd1
......@@ -423,7 +423,6 @@ class StagingUploadFiles(UploadFiles):
target_dir = target_dir.join_dir(prefix, create=True)
ext = os.path.splitext(path)[1]
if force_archive or ext == '.zip':
print("Here's a zip!")
try:
with ZipFile(path) as zf:
zf.extractall(target_dir.os_path)
......
......@@ -343,8 +343,17 @@ parsers = [
name='parsers/elastic',
parser_class_name='elasticparser.ElasticParser',
mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*'
),
LegacyParser(
name='parsers/gamess',
parser_class_name='gamessparser.GamessParser',
mainfile_contents_re=(
r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
r'\s*\*\s*GAMESS VERSION =\s*(.*)\*\s*'
r'\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*')
)
]
""" Instanciation and constructor based config of all parsers. """
......
! EXAM01.
! 1-A-1 CH2 RHF geometry optimization using GAMESS.
!
! Although internal coordinates are used (COORD=ZMAT),
! the optimization is done in Cartesian space (NZVAR=0).
! This run uses a criterion (OPTTOL) on the gradient
! which is tighter than default, but very safe.
!
! This job tests the sp integral module, the RHF module,
! and the geometry optimization module.
!
! Using the default search METHOD=STANDARD,
! FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
! FINAL E= -37.2351919062, 7 iters, RMS grad= .0202617
! FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100
! FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519
! FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615
! FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067
! FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004
!
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=1 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
This diff is collapsed.
......@@ -55,8 +55,9 @@ parser_examples = [
('parsers/atk', 'tests/data/parsers/atk/Si2.nc'),
# ('parsers/gulp', 'tests/data/parsers/gulp/example6.got'), # Issue with section_method
# ('parsers/siesta', 'tests/data/parsers/siesta/Fe/out'), # Issue with dir.
('parsers/elk', 'tests/data/parsers/elk/Al/info.out')
('parsers/elk', 'tests/data/parsers/elk/Al/info.out'),
# ('parsers/elastic', 'tests/data/parsers/elastic/2nd/INFO_ElaStic') # 70Mb file 2big4git
('parsers/gamess', 'tests/data/parsers/gamess/exam01.out')
]
faulty_unknown_one_d_matid_example = [
......
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