nomad-schema-plugin-simulation-workflow 1.0.2__tar.gz → 1.0.3__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/CITATION.cff +1 -1
- {nomad_schema_plugin_simulation_workflow-1.0.2/nomad_schema_plugin_simulation_workflow.egg-info → nomad_schema_plugin_simulation_workflow-1.0.3}/PKG-INFO +3 -3
- nomad_schema_plugin_simulation_workflow-1.0.3/README.md +6 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3/nomad_schema_plugin_simulation_workflow.egg-info}/PKG-INFO +3 -3
- nomad_schema_plugin_simulation_workflow-1.0.2/README.md +0 -6
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/.github/workflows/actions.yaml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/.github/workflows/mkdocs-deploy.yml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/.github/workflows/publish.yml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/.gitignore +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/LICENSE +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/assets/.gitignore +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/assets/favicon.png +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/assets/nomad-plugin-logo.png +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/explanation/explanation.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/how_to/contribute_to_the_documentation.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/how_to/contribute_to_this_plugin.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/how_to/install_this_plugin.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/how_to/use_this_plugin.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/index.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/reference/references.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/stylesheets/extra.css +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/theme/partials/header.html +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/docs/tutorial/tutorial.md +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/mkdocs.yml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/nomad_schema_plugin_simulation_workflow.egg-info/SOURCES.txt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/nomad_schema_plugin_simulation_workflow.egg-info/dependency_links.txt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/nomad_schema_plugin_simulation_workflow.egg-info/entry_points.txt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/nomad_schema_plugin_simulation_workflow.egg-info/requires.txt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/nomad_schema_plugin_simulation_workflow.egg-info/top_level.txt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/pyproject.toml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/setup.cfg +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/__init__.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/chemical_reaction.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/dmft.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/elastic.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/equation_of_state.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/general.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/geometry_optimization.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/gw.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/max_ent.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/molecular_dynamics.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/nomad_plugin.yaml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/phonon.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/photon_polarization.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/single_point.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/tb.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/thermodynamics.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/simulationworkflowschema/xs.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/conftest.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/ase/Cu.traj +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/.NPdAg_vasprun.xml.swp +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/N/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/N/vasprun.xml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/NPdAg/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/NPdAg/vasprun.xml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/PdAg/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/PdAg/vasprun.xml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu/INCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu/OUTCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3/INCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3/OUTCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3_H/INCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3_H/OUTCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH3_H/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH4/INCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH4/OUTCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_CH4/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_xHfcc/INCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_xHfcc/OUTCAR +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/chemical_reaction/RhCu_xHfcc/run.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Distorted_Parameters +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Dst01/Dst01-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Dst02/Dst02-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Dst03/Dst03-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/ElaStic_2nd.in +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/ElaStic_2nd.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst01-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst01_CVe.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst01_d2E.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst02-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst02_CVe.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst02_d2E.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst03-Energy.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst03_CVe.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/Dst03_d2E.dat +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/Energy-vs-Strain/ElaStic_2nd.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/INFO_ElaStic +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic/sgroup.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/elastic.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/geometry_optimization.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/conf.gro +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/confout.gro +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/dhdl.xvg +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/ener.edr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/grompp.err +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/grompp.mdp +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/grompp.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/mdout.mdp +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/mdrun.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_d.edr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_d.tpr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_d.trr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_d.warn +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_s.edr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_s.tpr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_s.trr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/reference_s.warn +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/state.cpt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/state_prev.cpt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/topol.top +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/topol.tpr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/fe_test/traj.trr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/confout.gro +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/ener.edr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/md.log +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/mdout.mdp +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/protein_small_nowater.gro +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/protein_small_nowater.mdp +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/protein_small_nowater.top +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/protein_small_nowater.tpr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/protein_small_nowater.trr +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/state.cpt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/gromacs/protein_small_nowater/state_prev.cpt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/64xmethane/64xmethane-nvt.lammpstrj +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/64xmethane/log.lammps +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/hexane_cyclohexane/data.hexane_cyclohexane +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/hexane_cyclohexane/hexane_cyclohexane_nvt_20ps.lammpstrj +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/hexane_cyclohexane/in.hexane_cyclohexane_nvt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/lammps/hexane_cyclohexane/log.hexane_cyclohexane_nvt-thermo_style_multi +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/molecular_dynamics.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/no_workflow.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonon.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/control.in +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/geometry.in +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.o449118 +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/aims.sub.po449118 +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/control.in +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/geometry.in +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/phonopy-FHI-aims-displacement-01.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/phonopy/phonopy-FHI-aims-displacement-01/tmp.out +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/radius_of_gyration.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/rdf_2.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/rdf_and_msd.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/single_point.archive.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/temp.json +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/vasp/vasprun.xml +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/vasp/vasprun.xml.static +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/data/vasp_outcar/OUTCAR_broken +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/tests/test_simulationworkflowschema.py +0 -0
- {nomad_schema_plugin_simulation_workflow-1.0.2 → nomad_schema_plugin_simulation_workflow-1.0.3}/uv.lock +0 -0
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family-names: Scheidgen
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orcid: 'https://orcid.org/0000-0002-8038-2277'
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doi:
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doi: 10.5281/zenodo.13844196
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repository-code: 'https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow'
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url: 'https://nomad-coe.github.io/nomad-schema-plugin-simulation-workflow/'
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abstract: >-
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Metadata-Version: 2.1
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Name: nomad-schema-plugin-simulation-workflow
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Version: 1.0.
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Version: 1.0.3
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Summary: Simulation workflow schema plugin for NOMAD.
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Author: The NOMAD Authors
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License: Apache-2.0
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[](https://zenodo.org/doi/10.5281/zenodo.13844196)
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This is a collection of schemas for various types of simulation workflows.
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## How to cite this work
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Ladines, A.N., Ilyas, A., Pizarro,
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Ladines, A.N., Ilyas, A., Pizarro, Rudzinski, J.F., & Scheidgen, M NOMAD Schema Plugin Simulation Workflow [Computer software]. https://zenodo.org/doi/10.5281/zenodo.13844196
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[](https://zenodo.org/doi/10.5281/zenodo.13844196)
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This is a collection of schemas for various types of simulation workflows.
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## How to cite this work
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Ladines, A.N., Ilyas, A., Pizarro, Rudzinski, J.F., & Scheidgen, M NOMAD Schema Plugin Simulation Workflow [Computer software]. https://zenodo.org/doi/10.5281/zenodo.13844196
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Metadata-Version: 2.1
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Name: nomad-schema-plugin-simulation-workflow
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Version: 1.0.
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Version: 1.0.3
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Summary: Simulation workflow schema plugin for NOMAD.
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Author: The NOMAD Authors
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License: Apache-2.0
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[](https://zenodo.org/doi/10.5281/zenodo.13844196)
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This is a collection of schemas for various types of simulation workflows.
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## How to cite this work
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Ladines, A.N., Ilyas, A., Pizarro,
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Ladines, A.N., Ilyas, A., Pizarro, Rudzinski, J.F., & Scheidgen, M NOMAD Schema Plugin Simulation Workflow [Computer software]. https://zenodo.org/doi/10.5281/zenodo.13844196
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[](https://zenodo.org/badge/latestdoi/724385171)
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This is a collection of schemas for various types of simulation workflows.
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## How to cite this work
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Ladines, A.N., Ilyas, A., Pizarro, & Rudzinski, J.F., NOMAD Schema Plugin Simulation Workflow [Computer software]. https://zenodo.org/doi/xxx
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