Updated to use crystal parser with new infrastructure tools.

nomad/dependencies.py

@@ -204,7 +204,11 @@ dependencies = [
     PythonGit(
         name='parsers/cp2k',
         git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k',
-        git_branch='nomad-fair')
+        git_branch='nomad-fair'),
+    PythonGit(
+        name='parsers/crystal',
+        git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-crystal',
+        git_branch='master'),
 ]
 
 

nomad/parsing/__init__.py

@@ -104,6 +104,12 @@ parsers = [
             r' \*\*\*\*\* \*\*    \*\* \*\* \*\*   PROGRAM PROCESS ID .*\n'
             r'  \*\*\*\* \*\*  \*\*\*\*\*\*\*  \*\*  PROGRAM STARTED IN .*\n')
     ),
+    LegacyParser(
+        python_git=dependencies['parsers/crystal'],
+        parser_class_name='crystalparser.CrystalParser',
+        main_file_re=r'^.*\.out$',  # This looks for files with .out
+        main_contents_re=(r' \*\s+CRYSTAL(\d+)\s+\*')
+    ),
 ]
 """ Instanciation and constructor based config of all parsers. """
 

tests/data/parsers/crystal/mgo.d12

+TEST11 - MGO BULK
+CRYSTAL
+0 0 0
+ 225
+4.21
+2
+ 12 0.    0.    0.
+  8 0.5   0.5   0.5
+END
+12  3
+ 0  0  8  2.  1.
+ 68371.875      0.0002226
+  9699.34009    0.0018982
+  2041.176786   0.0110451
+   529.862906   0.0500627
+   159.186000   0.169123
+    54.6848     0.367031
+    21.2357     0.400410
+     8.74604    0.14987
+0 1 6 8. 1.
+156.795  -0.00624  0.00772
+31.0339  -0.07882  0.06427
+9.6453   -0.07992  0.2104
+3.7109    0.29063  0.34314
+1.61164   0.57164  0.3735
+0.64294   0.30664  0.23286
+0 1 1 0. 1.
+0.4       1.       1.
+8 3
+0 0 8 2. 1.
+4000.    0.00144
+1355.58  0.00764
+248.545  0.05370
+69.5339  0.16818
+23.8868  0.36039
+9.27593  0.38612
+3.82034  0.14712
+1.23514  0.07105
+0 1 5 8. 1.
+52.1878 -0.00873  0.00922
+10.3293 -0.08979  0.07068
+3.21034 -0.04079  0.20433
+1.23514  0.37666  0.34958
+0.536420 0.42248  0.27774
+0 1 1 0. 1.
+0.210000 1.  1.
+99   0
+END
+SHRINK
+8 8
+FMIXING
+30
+PPAN
+END

tests/test_parsing.py

@@ -31,7 +31,8 @@ parser_examples = [
     ('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
     ('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/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out'),
+    ('parsers/crystal', 'tests/data/parsers/crystal/mgo.out')
 ]