Commit 60763fd1 authored by speckhard's avatar speckhard
Browse files

Added the CPMD parser to nomad-fair.

parent d5f5ad18
......@@ -209,6 +209,10 @@ dependencies = [
name='parsers/crystal',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal',
git_branch='nomad-fair'),
PythonGit(
name='parsers/CPMD',
git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cpmd',
git_branch='nomad-fair'),
]
......
......@@ -110,6 +110,13 @@ parsers = [
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r' \*\s+CRYSTAL(\d+)\s+\*')
),
LegacyParser(
python_git=dependencies['parsers/CPMD'],
parser_class_name='cpmdparser.CPMDParser',
main_file_re=r'^.*\.out$', # This looks for files with .out
main_contents_re=(r'\s+VERSION ([\d\.]+)')
),
]
""" Instanciation and constructor based config of all parsers. """
......
&INFO
isolated hydrogen molecule.
geometry optimization
&END
&CPMD
OPTIMIZE GEOMETRY XYZ
CONVERGENCE ORBITALS
1.0d-7
CONVERGENCE GEOMETRY
1.0d-4
&END
&SYSTEM
SYMMETRY
1
ANGSTROM
CELL
8.00 1.0 1.0 0.0 0.0 0.0
CUTOFF
70.0
&END
&DFT
FUNCTIONAL LDA
&END
&ATOMS
*H_MT_LDA.psp
LMAX=S
2
4.371 4.000 4.000
3.629 4.000 4.000
&END
This diff is collapsed.
......@@ -32,7 +32,8 @@ parser_examples = [
('parsers/vasp', 'tests/data/parsers/vasp.xml'),
('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
('parsers/crystal', 'tests/data/parsers/crystal/mgo.out')
('parsers/crystal', 'tests/data/parsers/crystal/mgo.out'),
('parsers/crystal', 'tests/data/parsers/cpmd/output.out')
]
......
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