Commit d1a60963 authored by Alvin Noe Ladines's avatar Alvin Noe Ladines
Browse files

Implemented new castep parser

parent 401fa0b9
Pipeline #100276 passed with stages
in 29 minutes and 32 seconds
============================= test session starts ==============================
platform darwin -- Python 3.7.7, pytest-3.10.0, py-1.10.0, pluggy-0.13.1 -- /Users/markus/Documents/Projects/nomad-fairdi/.pyenv/bin/python
cachedir: .pytest_cache
rootdir: /Users/markus/Documents/Projects/nomad-fairdi/tests, inifile: pytest.ini
plugins: celery-4.4.7, cov-2.7.1, timeout-1.4.2
collecting ...
========================= no tests ran in 0.01 seconds =========================
Subproject commit d1c8f9640a80b79656067f468db7955a18783883
Subproject commit a7621e8cff25ad5db91df349423b1d0f5059ed62
......@@ -44,6 +44,7 @@ from orcaparser import OrcaParser
from cp2kparser import CP2KParser
from fhivibesparser import FHIVibesParser
from turbomoleparser import TurbomoleParser
from castepparser import CastepParser
try:
# these packages are not available without parsing extra, which is ok, if the
......@@ -212,11 +213,7 @@ parsers = [
GaussianParser(),
AbinitParser(),
OrcaParser(),
LegacyParser(
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*')
),
CastepParser(),
LegacyParser(
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',
......
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