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added zenodo doi (#135)
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* added zenodo doi

* and in the how to cite

---------

Co-authored-by: jrudz <[email protected]>
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JFRudzinski and jrudz authored Sep 25, 2024
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Expand Up @@ -23,7 +23,7 @@ authors:
- given-names: Joseph F.
family-names: Rudzinski
orcid: 'https://orcid.org/0000-0003-3403-640X'
doi:
doi: 10.5281/zenodo.13838811
repository-code: 'https://github.com/nomad-coe/nomad-simulations'
url: 'https://nomad-coe.github.io/nomad-simulations/'
abstract: >-
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4 changes: 2 additions & 2 deletions README.md
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![](https://coveralls.io/repos/github/nomad-coe/nomad-simulations/badge.svg?branch=develop)
![](https://img.shields.io/pypi/v/nomad-simulations)
![](https://img.shields.io/pypi/pyversions/nomad-simulations)
[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/badge/latestdoi/744481756)
[![DOI](https://zenodo.org/badge/744481756.svg)](https://zenodo.org/doi/10.5281/zenodo.13838811)



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Once you modify your `nomad.yaml` file adding `include`, all the default plugins will be disconnected, so you will need to include them as well.

## How to cite this work
Pizarro, J.M., Boydas, E.B., Daelman, N., Ladines, A.N., Mohr, B. & Rudzinski, J.F., NOMAD Simulations [Computer software]. https://doi.org/xxxxx
Pizarro, J.M., Boydas, E.B., Daelman, N., Ladines, A.N., Mohr, B. & Rudzinski, J.F., NOMAD Simulations [Computer software]. https://zenodo.org/doi/10.5281/zenodo.13838811

## Main contributors
| Name | E-mail | Topics | Github profiles |
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3 comments on commit 001ea5e

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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py15287%39–41
   atoms_state.py1902189%13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%4–7, 121, 185, 295–296, 306
   model_method.py2657771%10–12, 171–174, 177–184, 276–277, 297, 318–339, 355–381, 384–401, 755, 766, 808–815, 853, 872, 952, 1009, 1084, 1198
   model_system.py2962392%25–27, 378, 572–575, 622–629, 803–804, 1025–1029, 1035–1036, 1044–1045, 1050, 1073
   numerical_settings.py2596176%12–14, 217, 219–220, 223–226, 230–231, 238–241, 250–253, 257–260, 262–265, 270–273, 279–282, 469–496, 571, 606–609, 633, 636, 681, 683–686, 690, 694, 741, 745–766, 821–822, 889
   outputs.py1201092%9–10, 252–255, 295–298, 323, 325, 362, 381
   physical_property.py102793%20–22, 202, 331–333
   variables.py861286%8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%8–10, 135–136
   band_structure.py1232580%9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
   energies.py42979%7–9, 36, 57, 82, 103, 119, 134
   fermi_surface.py17476%7–9, 40
   forces.py22673%7–9, 36, 56, 79
   greens_function.py991387%7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
   hopping_matrix.py29583%7–9, 58, 94
   permittivity.py48883%7–9, 97–105
   spectral_profile.py26012851%9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
   thermodynamics.py752764%7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
   utils.py701480%8–11, 65–74, 83–84, 89, 92
TOTAL252449780% 

Tests Skipped Failures Errors Time
401 0 💤 0 ❌ 0 🔥 5.853s ⏱️

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Choose a reason for hiding this comment

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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py15287%39–41
   atoms_state.py1902189%13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%4–7, 121, 185, 295–296, 306
   model_method.py2657771%10–12, 171–174, 177–184, 276–277, 297, 318–339, 355–381, 384–401, 755, 766, 808–815, 853, 872, 952, 1009, 1084, 1198
   model_system.py2962392%25–27, 378, 572–575, 622–629, 803–804, 1025–1029, 1035–1036, 1044–1045, 1050, 1073
   numerical_settings.py2596176%12–14, 217, 219–220, 223–226, 230–231, 238–241, 250–253, 257–260, 262–265, 270–273, 279–282, 469–496, 571, 606–609, 633, 636, 681, 683–686, 690, 694, 741, 745–766, 821–822, 889
   outputs.py1201092%9–10, 252–255, 295–298, 323, 325, 362, 381
   physical_property.py102793%20–22, 202, 331–333
   variables.py861286%8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%8–10, 135–136
   band_structure.py1232580%9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
   energies.py42979%7–9, 36, 57, 82, 103, 119, 134
   fermi_surface.py17476%7–9, 40
   forces.py22673%7–9, 36, 56, 79
   greens_function.py991387%7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
   hopping_matrix.py29583%7–9, 58, 94
   permittivity.py48883%7–9, 97–105
   spectral_profile.py26012851%9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
   thermodynamics.py752764%7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
   utils.py701480%8–11, 65–74, 83–84, 89, 92
TOTAL252449780% 

Tests Skipped Failures Errors Time
401 0 💤 0 ❌ 0 🔥 6.288s ⏱️

@github-actions
Copy link

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py15287%39–41
   atoms_state.py1902189%13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%4–7, 121, 185, 295–296, 306
   model_method.py2657771%10–12, 171–174, 177–184, 276–277, 297, 318–339, 355–381, 384–401, 755, 766, 808–815, 853, 872, 952, 1009, 1084, 1198
   model_system.py2962392%25–27, 378, 572–575, 622–629, 803–804, 1025–1029, 1035–1036, 1044–1045, 1050, 1073
   numerical_settings.py2596176%12–14, 217, 219–220, 223–226, 230–231, 238–241, 250–253, 257–260, 262–265, 270–273, 279–282, 469–496, 571, 606–609, 633, 636, 681, 683–686, 690, 694, 741, 745–766, 821–822, 889
   outputs.py1201092%9–10, 252–255, 295–298, 323, 325, 362, 381
   physical_property.py102793%20–22, 202, 331–333
   variables.py861286%8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%8–10, 135–136
   band_structure.py1232580%9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
   energies.py42979%7–9, 36, 57, 82, 103, 119, 134
   fermi_surface.py17476%7–9, 40
   forces.py22673%7–9, 36, 56, 79
   greens_function.py991387%7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
   hopping_matrix.py29583%7–9, 58, 94
   permittivity.py48883%7–9, 97–105
   spectral_profile.py26012851%9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
   thermodynamics.py752764%7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
   utils.py701480%8–11, 65–74, 83–84, 89, 92
TOTAL252449780% 

Tests Skipped Failures Errors Time
401 0 💤 0 ❌ 0 🔥 5.669s ⏱️

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