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Adding Esma to contributors and small hotfix
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JosePizarro3 authored Aug 20, 2024
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Expand Up @@ -12,7 +12,7 @@ This is a plugin for [NOMAD](https://nomad-lab.eu) which contains the base secti

## Getting started

`nomad-simulations` can be installed as a PyPI package using `pip`. We require features from the `nomad-lab` package which are not publicly available in PyPI, so an extra flag `--index-url` needs to be specified when pip installing this package:
`nomad-simulations` can be installed as a PyPI package using `pip`:
```sh
pip install nomad-simulations
```
Expand Down Expand Up @@ -43,10 +43,6 @@ Install the `nomad-lab` package:
uv pip install '.[dev]'
```

**Note!**
Until we have an official pypi NOMAD release with the plugins functionality make
sure to include NOMAD's internal package registry (via `--index-url` in the above command).

The plugin is still under development. If you would like to contribute, install the package in editable mode (with the added `-e` flag):
```sh
uv pip install -e '.[dev]'
Expand Down Expand Up @@ -171,4 +167,5 @@ Once you modify your `nomad.yaml` file adding `include`, all the default plugins
| Dr. Nathan Daelman | [[email protected]](mailto:[email protected]) | DFT, Precision | [@ndaelman-hu](https://github.com/ndaelman-hu) |
| Dr. Bernadette Mohr | [[email protected]](mailto:[email protected]) | MD, FF | [@Bernadette-Mohr](https://github.com/Bernadette-Mohr) |
| Dr. José M. Pizarro | [[email protected]](mailto:[email protected]) | GW, DMFT, BSE | [@JosePizarro3](https://github.com/JosePizarro3) |
| Dr. Esma B. Boydas | [[email protected]](mailto:[email protected]) | Quantum Chemistry | [@EBB2675](https://github.com/EBB2675) |
| Dr. Joseph F. Rudzinski (**Coordinator**) | [[email protected]](mailto:[email protected]) | General | [@JFRudzinski](https://github.com/JFRudzinski) |

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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
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   model_system.py2612292%43–45, 512–515, 562–569, 743–744, 965–969, 975–976, 984–985, 990, 1013
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   outputs.py1151091%27–28, 247–250, 290–293, 318, 320, 357, 376
   physical_property.py102793%38–40, 220, 349–351
   variables.py651183%26–28, 116, 139, 159–160, 163, 185, 208, 228
src/nomad_simulations/schema_packages/properties
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   energies.py42979%25–27, 54, 75, 100, 121, 137, 152
   fermi_surface.py17476%25–27, 58
   forces.py22673%26–28, 55, 75, 98
   hopping_matrix.py29583%25–27, 75, 110
   permittivity.py48883%25–27, 115–123
   spectral_profile.py26012851%27–29, 75–78, 113–116, 217–318, 374–386, 411–414, 434, 439–442, 484–520, 544, 591–594, 610–611, 616–622
   thermodynamics.py752764%25–27, 53, 74, 90, 99, 108, 119, 128, 155, 165, 175, 190–192, 195, 211, 231–233, 236, 252, 272–274, 277
src/nomad_simulations/schema_packages/utils
   utils.py681479%26–29, 79–88, 97–98, 103, 106
TOTAL209845478% 

Tests Skipped Failures Errors Time
297 0 💤 0 ❌ 0 🔥 2.387s ⏱️

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