added zenodo doi

nomad-coe · Sep 25, 2024 · d5179ff · d5179ff · github-actions · Sep 25, 2024
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diff --git a/CITATION.cff b/CITATION.cff
@@ -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: >-

diff --git a/README.md b/README.md
@@ -2,7 +2,7 @@
 ![](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)
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	15	2	87%	39–41
atoms_state.py	190	21	89%	13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
basis_set.py	240	28	88%	8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
general.py	89	8	91%	4–7, 121, 185, 295–296, 306
model_method.py	265	77	71%	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.py	296	23	92%	25–27, 378, 572–575, 622–629, 803–804, 1025–1029, 1035–1036, 1044–1045, 1050, 1073
numerical_settings.py	259	61	76%	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.py	120	10	92%	9–10, 252–255, 295–298, 323, 325, 362, 381
physical_property.py	102	7	93%	20–22, 202, 331–333
variables.py	86	12	86%	8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	8–10, 135–136
band_structure.py	123	25	80%	9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
energies.py	42	9	79%	7–9, 36, 57, 82, 103, 119, 134
fermi_surface.py	17	4	76%	7–9, 40
forces.py	22	6	73%	7–9, 36, 56, 79
greens_function.py	99	13	87%	7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
hopping_matrix.py	29	5	83%	7–9, 58, 94
permittivity.py	48	8	83%	7–9, 97–105
spectral_profile.py	260	128	51%	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.py	75	27	64%	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.py	70	14	80%	8–11, 65–74, 83–84, 89, 92
TOTAL	2524	497	80%