Added git hash to processing metadata of calculations. #135

gitinfo.sh

 #!/bin/sh
-echo log, ref, version = \'$(git log -1 --oneline)\', \'$(git describe --all)\', \'$(git describe)\' > nomad/gitinfo.py
\ No newline at end of file
+echo log, ref, version, commit = \'$(git log -1 --oneline)\', \'$(git describe --all)\', \'$(git describe)\', \'$(git rev-parse --verify HEAD)\' > nomad/gitinfo.py
\ No newline at end of file

nomad/config.py

@@ -21,6 +21,8 @@ import warnings
 warnings.filterwarnings("ignore", message="numpy.dtype size changed")
 warnings.filterwarnings("ignore", message="numpy.ufunc size changed")
 
+from nomad import gitinfo
+
 
 class NomadConfig(dict):
     """
@@ -164,6 +166,7 @@ client = NomadConfig(
 )
 
 version = '0.4.4'
+commit = gitinfo.commit
 release = 'devel'
 domain = 'DFT'
 service = 'unknown nomad service'

nomad/datamodel/base.py

@@ -89,6 +89,7 @@ class CalcWithMetadata():
         self.processed: bool = False
         self.last_processing: datetime.datetime = None
         self.nomad_version: str = None
+        self.nomad_commit: str = None
 
         # user metadata, i.e. quantities given and editable by the user
         self.with_embargo: bool = None

nomad/processing/data.py

@@ -155,6 +155,7 @@ class Calc(Proc):
             calc_with_metadata.published = False
             calc_with_metadata.uploader = self.upload.uploader.to_popo()
             calc_with_metadata.nomad_version = config.version
+            calc_with_metadata.nomad_commit = config.commit
             calc_with_metadata.last_processing = datetime.now()
             calc_with_metadata.files = self.upload_files.calc_files(self.mainfile)
             self.metadata = calc_with_metadata.to_dict()