Merge pull request #18 from QuantumChemist/main

write jobflow tutorial
materialdigital · Jul 1, 2024 · 9905f45 · 9905f45
2 parents f33ebb8 + a188487
commit 9905f45
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Showing 3 changed files with 892 additions and 2 deletions.
diff --git a/.gitignore b/.gitignore
@@ -6,6 +6,9 @@ __pycache__/
 # C extensions
 *.so
 
+#jobflow tmp output dirs
+job*/
+
 # Distribution / packaging
 .Python
 build/
@@ -25,6 +28,7 @@ share/python-wheels/
 .installed.cfg
 *.egg
 MANIFEST
+.idea
 
 # PyInstaller
 #  Usually these files are written by a python script from a template

diff --git a/adis_tools/parsers.py b/adis_tools/parsers.py
@@ -12,7 +12,7 @@
 def parse_pw(xml_file):
     """Parse a Quantum Espresso XML output file."""
 
-    xml_dict = XMLSchema(files(schemas) / 'qes_230310.xsd').to_dict(xml_file)
+    xml_dict = XMLSchema(str(files(schemas) / 'qes_230310.xsd')).to_dict(xml_file)
 
     parsed_results = {}
 

diff --git a/jobflow.ipynb b/jobflow.ipynb