nomad-parser-plugins-workflow 1.1.4__tar.gz → 1.1.6__tar.gz

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.6}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: nomad-parser-plugins-workflow
-Version: 1.1.4
+Version: 1.1.6
 Summary: Collection of NOMAD parsers for workflow engines.
 Author: The NOMAD Authors
 License: 
@@ -226,6 +226,7 @@ Requires-Dist: pytest-timeout>=1.4.2; extra == "tests"
 Requires-Dist: pytest-cov>=2.7.1; extra == "tests"
 Requires-Dist: ruff>=0.6; extra == "tests"
 Requires-Dist: typing-extensions>=4.12; extra == "tests"
+Dynamic: license-file
 
 [![DOI](https://zenodo.org/badge/461070260.svg)](https://zenodo.org/badge/latestdoi/461070260)
 
@@ -281,18 +282,20 @@ nomad parse --show-archive <path-to-file>
 To parse a file in Python, you can program something like this:
 ```python
 import sys
-from nomad.cli.parse import parse, normalize_all
+from nomad.client import parse, normalize_all
 
 # match and run the parser
-archive = parse(sys.argv[1])
-# run all normalizers
-normalize_all(archive)
+archives = parse(sys.argv[1])
 
-# get the 'main section' section_run as a metainfo object
-section_run = archive.section_run[0]
+# Run all normalizers
+for archive in archives:
+    normalize_all(archive)
 
-# get the same data as JSON serializable Python dict
-python_dict = section_run.m_to_dict()
+    # Get the 'main section' section_run as a metainfo object
+    section_run = archive.run[0]
+
+    # Get the same data as JSON serializable Python dict
+    python_dict = section_run.m_to_dict()
 ```
 
 ## Developing the parser

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.6}/README.md

@@ -52,18 +52,20 @@ nomad parse --show-archive <path-to-file>
 To parse a file in Python, you can program something like this:
 ```python
 import sys
-from nomad.cli.parse import parse, normalize_all
+from nomad.client import parse, normalize_all
 
 # match and run the parser
-archive = parse(sys.argv[1])
-# run all normalizers
-normalize_all(archive)
+archives = parse(sys.argv[1])
 
-# get the 'main section' section_run as a metainfo object
-section_run = archive.section_run[0]
+# Run all normalizers
+for archive in archives:
+    normalize_all(archive)
 
-# get the same data as JSON serializable Python dict
-python_dict = section_run.m_to_dict()
+    # Get the 'main section' section_run as a metainfo object
+    section_run = archive.run[0]
+
+    # Get the same data as JSON serializable Python dict
+    python_dict = section_run.m_to_dict()
 ```
 
 ## Developing the parser

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.6}/nomad_parser_plugins_workflow.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: nomad-parser-plugins-workflow
-Version: 1.1.4
+Version: 1.1.6
 Summary: Collection of NOMAD parsers for workflow engines.
 Author: The NOMAD Authors
 License: 
@@ -226,6 +226,7 @@ Requires-Dist: pytest-timeout>=1.4.2; extra == "tests"
 Requires-Dist: pytest-cov>=2.7.1; extra == "tests"
 Requires-Dist: ruff>=0.6; extra == "tests"
 Requires-Dist: typing-extensions>=4.12; extra == "tests"
+Dynamic: license-file
 
 [![DOI](https://zenodo.org/badge/461070260.svg)](https://zenodo.org/badge/latestdoi/461070260)
 
@@ -281,18 +282,20 @@ nomad parse --show-archive <path-to-file>
 To parse a file in Python, you can program something like this:
 ```python
 import sys
-from nomad.cli.parse import parse, normalize_all
+from nomad.client import parse, normalize_all
 
 # match and run the parser
-archive = parse(sys.argv[1])
-# run all normalizers
-normalize_all(archive)
+archives = parse(sys.argv[1])
 
-# get the 'main section' section_run as a metainfo object
-section_run = archive.section_run[0]
+# Run all normalizers
+for archive in archives:
+    normalize_all(archive)
 
-# get the same data as JSON serializable Python dict
-python_dict = section_run.m_to_dict()
+    # Get the 'main section' section_run as a metainfo object
+    section_run = archive.run[0]
+
+    # Get the same data as JSON serializable Python dict
+    python_dict = section_run.m_to_dict()
 ```
 
 ## Developing the parser

{nomad_parser_plugins_workflow-1.1.4 → nomad_parser_plugins_workflow-1.1.6}/nomad_parser_plugins_workflow.egg-info/SOURCES.txt

@@ -812,6 +812,58 @@ tests/data/fhivibes/molecular_dynamics.nc
 tests/data/fhivibes/phonopy.nc
 tests/data/fhivibes/relaxation.nc
 tests/data/fhivibes/singlepoint.nc
+tests/data/lobster/AlN_51/CHARGE.lobster.gz
+tests/data/lobster/AlN_51/COBICAR.lobster.gz
+tests/data/lobster/AlN_51/COHPCAR.lobster.gz
+tests/data/lobster/AlN_51/CONTCAR.gz
+tests/data/lobster/AlN_51/COOPCAR.lobster.gz
+tests/data/lobster/AlN_51/DOSCAR.lobster.gz
+tests/data/lobster/AlN_51/GROSSPOP.lobster.gz
+tests/data/lobster/AlN_51/ICOBILIST.lobster.gz
+tests/data/lobster/AlN_51/ICOHPLIST.lobster.gz
+tests/data/lobster/AlN_51/ICOOPLIST.lobster.gz
+tests/data/lobster/AlN_51/MadelungEnergies.lobster.gz
+tests/data/lobster/AlN_51/POLARIZATION.lobster.gz
+tests/data/lobster/AlN_51/POSCAR.gz
+tests/data/lobster/AlN_51/POSCAR.lobster.gz
+tests/data/lobster/AlN_51/POSCAR.lobster.vasp.gz
+tests/data/lobster/AlN_51/SitePotentials.lobster.gz
+tests/data/lobster/AlN_51/bandOverlaps.lobster.gz
+tests/data/lobster/AlN_51/lobsterin.gz
+tests/data/lobster/AlN_51/lobsterout.gz
+tests/data/lobster/BaTiO3/CHARGE.lobster.gz
+tests/data/lobster/BaTiO3/COBICAR.lobster.gz
+tests/data/lobster/BaTiO3/COHPCAR.lobster.gz
+tests/data/lobster/BaTiO3/CONTCAR.gz
+tests/data/lobster/BaTiO3/COOPCAR.lobster.gz
+tests/data/lobster/BaTiO3/DOSCAR.lobster.gz
+tests/data/lobster/BaTiO3/GROSSPOP.lobster.gz
+tests/data/lobster/BaTiO3/ICOBILIST.lobster.gz
+tests/data/lobster/BaTiO3/ICOHPLIST.lobster.gz
+tests/data/lobster/BaTiO3/ICOOPLIST.lobster.gz
+tests/data/lobster/BaTiO3/MadelungEnergies.lobster.gz
+tests/data/lobster/BaTiO3/POSCAR.gz
+tests/data/lobster/BaTiO3/SitePotentials.lobster.gz
+tests/data/lobster/BaTiO3/lobsterin.gz
+tests/data/lobster/BaTiO3/lobsterout.gz
+tests/data/lobster/BaTiO3_51/CHARGE.lobster.gz
+tests/data/lobster/BaTiO3_51/COBICAR.lobster.gz
+tests/data/lobster/BaTiO3_51/COHPCAR.lobster.gz
+tests/data/lobster/BaTiO3_51/CONTCAR.gz
+tests/data/lobster/BaTiO3_51/COOPCAR.lobster.gz
+tests/data/lobster/BaTiO3_51/DOSCAR.lobster.gz
+tests/data/lobster/BaTiO3_51/GROSSPOP.lobster.gz
+tests/data/lobster/BaTiO3_51/ICOBILIST.lobster.gz
+tests/data/lobster/BaTiO3_51/ICOHPLIST.lobster.gz
+tests/data/lobster/BaTiO3_51/ICOOPLIST.lobster.gz
+tests/data/lobster/BaTiO3_51/KPOINTS.gz
+tests/data/lobster/BaTiO3_51/MadelungEnergies.lobster.gz
+tests/data/lobster/BaTiO3_51/POLARIZATION.lobster.gz
+tests/data/lobster/BaTiO3_51/POSCAR.gz
+tests/data/lobster/BaTiO3_51/POSCAR.lobster.vasp.gz
+tests/data/lobster/BaTiO3_51/SitePotentials.lobster.gz
+tests/data/lobster/BaTiO3_51/lobsterin.gz
+tests/data/lobster/BaTiO3_51/lobsterout.gz
 tests/data/lobster/Fe/BWDF.lobster
 tests/data/lobster/Fe/BWDFCOHP.lobster
 tests/data/lobster/Fe/CHARGE.lobster
@@ -861,6 +913,23 @@ tests/data/lobster/Ni/Ni.scf.in
 tests/data/lobster/Ni/bandOverlaps.lobster
 tests/data/lobster/Ni/lobsterin
 tests/data/lobster/Ni/lobsterout
+tests/data/lobster/Si/CHARGE.lobster.gz
+tests/data/lobster/Si/COBICAR.lobster.gz
+tests/data/lobster/Si/COHPCAR.lobster.gz
+tests/data/lobster/Si/CONTCAR.gz
+tests/data/lobster/Si/COOPCAR.lobster.gz
+tests/data/lobster/Si/DOSCAR.LSO.lobster.gz
+tests/data/lobster/Si/DOSCAR.lobster.gz
+tests/data/lobster/Si/EIGENVAL.gz
+tests/data/lobster/Si/GROSSPOP.lobster.gz
+tests/data/lobster/Si/ICOBILIST.lobster.gz
+tests/data/lobster/Si/ICOHPLIST.lobster.gz
+tests/data/lobster/Si/ICOOPLIST.lobster.gz
+tests/data/lobster/Si/MadelungEnergies.lobster.gz
+tests/data/lobster/Si/POSCAR.gz
+tests/data/lobster/Si/SitePotentials.lobster.gz
+tests/data/lobster/Si/lobsterin.gz
+tests/data/lobster/Si/lobsterout.gz
 tests/data/lobster/failed_case/CONTCAR
 tests/data/lobster/failed_case/lobsterin
 tests/data/lobster/failed_case/lobsterout