added cff file for Zenodo publishing (#128)

* added cff file for Zenodo publishing * added Esmas orcid * description and author order * title * Zenodo badge setup * added Alvin * citation in Readme * updated citation --------- Co-authored-by: jrudz <[email protected]>
nomad-coe · Sep 24, 2024 · 349d80f · 349d80f · github-actions · Sep 24, 2024
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diff --git a/CITATION.cff b/CITATION.cff
@@ -0,0 +1,36 @@
+cff-version: 1.2.0
+title: NOMAD Simulations
+message: >-
+  If you use this software, please cite it using the
+  metadata from this file.
+type: software
+authors:
+  - given-names: José M.
+    family-names: Pizarro
+    orcid: 'https://orcid.org/0000-0002-6751-8192'
+  - given-names: Esma B.
+    family-names: Boydas
+    orcid: 'https://orcid.org/0009-0005-6729-4706'
+  - given-names: Nathan
+    family-names: Daelman
+    orcid: 'https://orcid.org/0000-0002-7647-1816'
+  - given-names: Alvin Noe
+    family-names: Ladines
+    orcid: 'https://orcid.org/0000-0003-0077-2097'
+  - given-names: Bernadette
+    family-names: Mohr
+    orcid: 'https://orcid.org/0000-0003-0903-0073'
+  - given-names: Joseph F.
+    family-names: Rudzinski
+    orcid: 'https://orcid.org/0000-0003-3403-640X'
+doi:
+repository-code: 'https://github.com/nomad-coe/nomad-simulations'
+url: 'https://nomad-coe.github.io/nomad-simulations/'
+abstract: >-
+  `nomad-simulations` is a plugin for the NOMAD software (https://zenodo.org/doi/10.5281/zenodo.8366162)
+  providing a common data standard and analysis tools for parsed Materials Science and Quantum Chemistry
+  simulations. This standard is used as a template and is populated by the many available NOMAD parsers to transform their
+  inputs / outputs into a structured data format. This plugin is community-driven, and users are encourage to
+  contribute towards providing Findable, Accessible, Interoperable, and Reusable (FAIR) data.
+
+license: Apache-2.0
diff --git a/README.md b/README.md
@@ -2,6 +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)
 
 
 
@@ -160,6 +161,8 @@ plugins:
 **Note!**
 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
 
 ## Main contributors
 | Name | E-mail     | Topics | Github profiles |
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%	57–59
atoms_state.py	190	21	89%	31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
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%	22–25, 139, 203, 313–314, 324
model_method.py	265	77	71%	28–30, 189–192, 195–202, 294–295, 315, 336–357, 373–399, 402–419, 773, 784, 826–833, 871, 890, 970, 1027, 1102, 1216
model_system.py	300	23	92%	43–45, 382, 577–580, 627–634, 808–809, 1030–1034, 1040–1041, 1049–1050, 1055, 1078
numerical_settings.py	259	61	76%	30–32, 235, 237–238, 241–244, 248–249, 256–259, 268–271, 275–278, 280–283, 288–291, 297–300, 487–514, 589, 624–627, 651, 654, 699, 701–704, 708, 712, 759, 763–784, 839–840, 907
outputs.py	120	10	92%	27–28, 270–273, 313–316, 341, 343, 380, 399
physical_property.py	102	7	93%	38–40, 220, 349–351
variables.py	86	12	86%	26–28, 116, 139, 163, 185, 207, 229, 251, 274, 294
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	26–28, 153–154
band_structure.py	123	25	80%	27–29, 250–283, 296, 303, 339–340, 343, 390–391, 396
energies.py	42	9	79%	25–27, 54, 75, 100, 121, 137, 152
fermi_surface.py	17	4	76%	25–27, 58
forces.py	22	6	73%	26–28, 55, 75, 98
greens_function.py	99	13	87%	25–27, 228–229, 232, 253–254, 257, 278–279, 282, 418
hopping_matrix.py	29	5	83%	25–27, 76, 112
permittivity.py	48	8	83%	25–27, 115–123
spectral_profile.py	260	128	51%	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.py	75	27	64%	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.py	71	15	79%	27–32, 86–95, 104–105, 110, 113
TOTAL	2529	498	80%