Commit 400cf5bf authored by Daniel Speckhard's avatar Daniel Speckhard
Browse files

Added libatoms parser

parent 3b535f32
Pipeline #44238 failed with stages
in 25 minutes and 11 seconds
......@@ -177,6 +177,16 @@
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/dl-poly-tests/data/parsers/dl-poly/OUTPUT]"
]
},
{
"name": "Lib Atoms Normalizer",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/.pyenv/bin/pytest",
"args": [
"-sv", "tests/test_normalizing.py::test_normalizer[parsers/lib-atoms-tests/data/parsers/lib-atoms/gp.xml]"
]
},
{
"name": "Python: Current File",
"type": "python",
......
Subproject commit 5b2d6d5ae95cbd1916bfefd4df8ff31c1976b59f
Subproject commit 71f7a2ad0d77d376e30d3c1a8ae55920fc7d7e5c
Subproject commit ae97cd460788eaa1ff52b5e55f5fc812c63c42f0
Subproject commit de6d49f89748010236baa9b683464b70bc8507a6
Subproject commit d6323d171fb82d779bd1e488c2f0842442571fc8
Subproject commit b3f6f3a8ffffea0f0f4c52ebc04a241b2ead29a5
......@@ -44,7 +44,6 @@ class SystemNormalizer(SystemBasedNormalizer):
def normalize_system(self, section_system) -> None:
""" Main normalizer that runs system, syste_type and symmetry analysis."""
self.atom_labels = section_system['atom_labels']
self.atom_positions = section_system['atom_positions']
self.periodic_dirs = section_system.get('configuration_periodic_dimensions', None)
......
......@@ -279,6 +279,11 @@ parsers = [
name='parsers/dl-poly',
parser_class_name='dlpolyparser.DlPolyParserWrapper',
mainfile_contents_re=(r'\*\* DL_POLY \*\*')
),
LegacyParser(
name='parsers/lib-atoms',
parser_class_name='libatomsparser.LibAtomsParserWrapper',
mainfile_contents_re=(r'\s*<GAP_params\s')
)
]
......
This diff is collapsed.
......@@ -45,14 +45,15 @@ parser_examples = [
('parsers/quantumespresso', 'tests/data/parsers/quantum-espresso/benchmark.out'),
('parsers/orca', 'tests/data/parsers/orca/orca3dot2706823.out'),
('parsers/castep', 'tests/data/parsers/castep/BC2N-Pmm2-Raman.castep'),
('parsers/dl-poly', 'tests/data/parsers/dl-poly/OUTPUT')
('parsers/dl-poly', 'tests/data/parsers/dl-poly/OUTPUT'),
('parsers/lib-atoms', 'tests/data/parsers/lib-atoms/gp.xml'),
]
faulty_unknown_one_d_matid_example = [
('parsers/template', 'tests/data/normalizers/no_sim_cell_boolean_positions.json')
]
correct_num_output_files = 23
correct_num_output_files = 24
class TestLocalBackend(object):
......
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