Skip to content

Commit

Permalink
description and author order
Browse files Browse the repository at this point in the history
  • Loading branch information
jrudz committed Sep 24, 2024
1 parent 5a3a491 commit 12a3e37
Showing 1 changed file with 11 additions and 10 deletions.
21 changes: 11 additions & 10 deletions CITATION.cff
Original file line number Diff line number Diff line change
Expand Up @@ -5,18 +5,18 @@ message: >-
metadata from this file.
type: software
authors:
- given-names: Nathan
family-names: Daelman
orcid: 'https://orcid.org/0000-0002-7647-1816'
- given-names: Bernadette
family-names: Mohr
orcid: 'https://orcid.org/0000-0003-0903-0073'
- 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: 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'
Expand All @@ -25,8 +25,9 @@ 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 schema for materials science simulations. This schema is utilized
within the many available standard parsers in order to convert the output of simulations
into a uniform, structured data format. The plugin is community-driven, and users are
encouraged to contribtue towards providing Findable, Accessible, Interoperable, and Reusable (FAIR) data.
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

1 comment on commit 12a3e37

@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%57–59
   atoms_state.py1902189%31–33, 219–222, 246, 301–302, 370–371, 373, 555, 567–568, 629–633, 648–652, 659
   basis_set.py2402888%8–9, 122–133, 172–185, 208, 391–395, 417–418, 462–465, 584, 615, 617
   general.py89891%22–25, 139, 203, 313–314, 324
   model_method.py2657771%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.py3002392%43–45, 382, 577–580, 627–634, 808–809, 1030–1034, 1040–1041, 1049–1050, 1055, 1078
   numerical_settings.py2596176%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.py1201092%27–28, 270–273, 313–316, 341, 343, 380, 399
   physical_property.py102793%38–40, 220, 349–351
   variables.py861286%26–28, 116, 139, 163, 185, 207, 229, 251, 274, 294
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%26–28, 153–154
   band_structure.py1232580%27–29, 250–283, 296, 303, 339–340, 343, 390–391, 396
   energies.py42979%25–27, 54, 75, 100, 121, 137, 152
   fermi_surface.py17476%25–27, 58
   forces.py22673%26–28, 55, 75, 98
   greens_function.py991387%25–27, 228–229, 232, 253–254, 257, 278–279, 282, 418
   hopping_matrix.py29583%25–27, 76, 112
   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.py711579%27–32, 86–95, 104–105, 110, 113
TOTAL252949880% 

Tests Skipped Failures Errors Time
401 0 💤 0 ❌ 0 🔥 5.899s ⏱️

Please sign in to comment.