Added libatoms parser

.vscode/launch.json

@@ -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",

band @ 71f7a2ad

-Subproject commit 5b2d6d5ae95cbd1916bfefd4df8ff31c1976b59f
+Subproject commit 71f7a2ad0d77d376e30d3c1a8ae55920fc7d7e5c

dl-poly @ de6d49f8

-Subproject commit ae97cd460788eaa1ff52b5e55f5fc812c63c42f0
+Subproject commit de6d49f89748010236baa9b683464b70bc8507a6

lib-atoms @ b3f6f3a8

-Subproject commit d6323d171fb82d779bd1e488c2f0842442571fc8
+Subproject commit b3f6f3a8ffffea0f0f4c52ebc04a241b2ead29a5

nomad/normalizing/system.py

@@ -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)

nomad/parsing/__init__.py

@@ -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')
     )
 ]
 

tests/test_parsing.py

@@ -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):