Added the CPMD parser to nomad-fair.

nomad/dependencies.py

@@ -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'),
 ]
 
 

nomad/parsing/__init__.py

@@ -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. """
 

tests/data/parsers/cpmd/input.inp

+&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  
+

tests/test_parsing.py

@@ -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')
 ]