Added Gamess parser.

.gitmodules

@@ -94,3 +94,6 @@
 [submodule "dependencies/parsers/elastic"]
 	path = dependencies/parsers/elastic
 	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-elastic
+[submodule "dependencies/parsers/gamess"]
+	path = dependencies/parsers/gamess
+	url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess

gamess @ 92005ec9

+Subproject commit 92005ec9ff4b8e13bd86373d14bd5fafe2b52cd1

nomad/files.py

@@ -423,7 +423,6 @@ class StagingUploadFiles(UploadFiles):
             target_dir = target_dir.join_dir(prefix, create=True)
         ext = os.path.splitext(path)[1]
         if force_archive or ext == '.zip':
-            print("Here's a zip!")
             try:
                 with ZipFile(path) as zf:
                     zf.extractall(target_dir.os_path)

nomad/parsing/__init__.py

@@ -343,8 +343,17 @@ parsers = [
         name='parsers/elastic',
         parser_class_name='elasticparser.ElasticParser',
         mainfile_contents_re=r'\s*Order of elastic constants\s*=\s*[0-9]+\s*'
+    ),
+    LegacyParser(
+        name='parsers/gamess',
+        parser_class_name='gamessparser.GamessParser',
+        mainfile_contents_re=(
+            r'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
+            r'\s*\*\s*GAMESS VERSION =\s*(.*)\*\s*'
+            r'\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*')
     )
 
+
 ]
 
 """ Instanciation and constructor based config of all parsers. """

tests/data/parsers/gamess/exam01.inp

+! EXAM01.
+!    1-A-1 CH2    RHF geometry optimization using GAMESS.
+!
+!    Although internal coordinates are used (COORD=ZMAT),
+!    the optimization is done in Cartesian space (NZVAR=0).
+!    This run uses a criterion (OPTTOL) on the gradient
+!    which is tighter than default, but very safe.
+!
+!    This job tests the sp integral module, the RHF module,
+!    and the geometry optimization module.
+!
+!    Using the default search METHOD=STANDARD,
+!    FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
+!    FINAL E= -37.2351919062, 7 iters, RMS grad= .0202617
+!    FINAL E= -37.2380037239, 7 iters, RMS grad= .0013100
+!    FINAL E= -37.2380352917, 8 iters, RMS grad= .0007519
+!    FINAL E= -37.2380396312, 5 iters, RMS grad= .0001615
+!    FINAL E= -37.2380397693, 5 iters, RMS grad= .0000067
+!    FINAL E= -37.2380397698, 3 iters, RMS grad= .0000004
+!
+ $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
+ $SYSTEM TIMLIM=1 $END
+ $STATPT OPTTOL=1.0E-5  $END
+ $BASIS  GBASIS=STO NGAUSS=2 $END
+ $GUESS  GUESS=HUCKEL $END
+ $DATA
+Methylene...1-A-1 state...RHF/STO-2G
+Cnv  2
+
+C
+H  1 rCH
+H  1 rCH  2 aHCH
+
+rCH=1.09
+aHCH=110.0
+ $END

tests/test_parsing.py

@@ -55,8 +55,9 @@ parser_examples = [
     ('parsers/atk', 'tests/data/parsers/atk/Si2.nc'),
     # ('parsers/gulp', 'tests/data/parsers/gulp/example6.got'),  # Issue with section_method
     # ('parsers/siesta', 'tests/data/parsers/siesta/Fe/out'),  # Issue with dir.
-    ('parsers/elk', 'tests/data/parsers/elk/Al/info.out')
+    ('parsers/elk', 'tests/data/parsers/elk/Al/info.out'),
     # ('parsers/elastic', 'tests/data/parsers/elastic/2nd/INFO_ElaStic')  # 70Mb file 2big4git
+    ('parsers/gamess', 'tests/data/parsers/gamess/exam01.out')
 ]
 
 faulty_unknown_one_d_matid_example = [