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nomad-lab
nomad-FAIR
Commits
fa7bfedc
Commit
fa7bfedc
authored
May 11, 2021
by
Alvin Noe Ladines
Browse files
Implemented basic charmm parser
parent
031b220b
Pipeline
#101265
passed with stages
in 25 minutes and 57 seconds
Changes
2
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Subproject commit
23b8f3d9081b62cf80a69b646b0444471d3b7740
Subproject commit
0fb04787bc03491d6bfe5d0e44dd19822ac68e88
nomad/parsing/parsers.py
View file @
fa7bfedc
...
...
@@ -67,6 +67,7 @@ from namdparser import NAMDParser
from
onetepparser
import
OnetepParser
from
siestaparser
import
SiestaParser
from
tinkerparser
import
TinkerParser
from
charmmparser
import
CharmmParser
try
:
# these packages are not available without parsing extra, which is ok, if the
...
...
@@ -221,12 +222,7 @@ parsers = [
GromacsParser
(),
GromosParser
(),
NAMDParser
(),
LegacyParser
(
name
=
'parsers/charmm'
,
code_name
=
'Charmm'
,
domain
=
'dft'
,
parser_class_name
=
'charmmparser.CharmmParser'
,
mainfile_contents_re
=
r
'\s*Chemistry\s*at\s*HARvard\s*Macromolecular\s*Mechanics\s*'
,
mainfile_mime_re
=
r
'text/.*'
,
),
CharmmParser
(),
DFTBPlusParser
(),
AsapParser
(),
FploParser
(),
...
...
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