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nomad-lab
ai-toolkit
packages
atomic-features-package
Commits
7dda7a91
Commit
7dda7a91
authored
2 years ago
by
Adam Fekete
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changelog + cleanup
parent
1396bc64
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1 merge request
!1
Draft: Refactor and Update the code
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.gitlab-ci.yml
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.gitlab-ci.yml
CHANGELOG
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CHANGELOG
pyproject.toml
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pyproject.toml
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# image: gitlab-registry.mpcdf.mpg.de/nomad-lab/atomic-features-package
# stages:
# - doc_builds
# pages:
# stage: doc_builds
# script:
# - cd docs/
# - make html
# - mv _build/html/ ../../public/
# - cd ../../
# artifacts:
# paths:
# - public
# only:
# - master
# - docs
# - joss
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CHANGELOG
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7dda7a91
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@@ -4,10 +4,13 @@ v 0.0.2
v 1.0.0
1) added atomic_properties_webele module and corresponding methods to periodictable module to show heatmaps of atomic features accessible.
1) added atomic_properties_webele module and corresponding methods to periodictable module to show heatmaps of atomic features accessible.
2) Updated definition methods in atomic_properites_dft, atomic_properites_lda2015, atomic_properites_pymat, atomic_properites_matminer, atomic_properites_webele
3) Updated html and pdf documentation to match latest version
v 1.0.1
1) updated python setup process
2) updated package names according to PEP8
3) got rid of deprecation warnings
4)
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pyproject.toml
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@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
[project]
name
=
"atomic-features-package"
version
=
"1.0.
0
"
version
=
"1.0.
1
"
authors
=
[
{
name
=
"Aakash Ashok Naik"
,
email
=
"naik@fhi-berlin.mpg.de"
}
]
description
=
"Unified package to access atomic properites of elements"
readme
=
"README.md"
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