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cp2k
/
cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
MIT License
47
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10
forks
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build(deps-dev): update mypy requirement from ^0.931 to ^0.940
#57
dependabot[bot]
closed
2 years ago
1
build(deps-dev): update pytest requirement from ^6.0 to ^7.0
#56
dependabot[bot]
closed
2 years ago
0
Delay or avoid keyword value conversion
#55
dev-zero
opened
2 years ago
0
MM input causes unit problems
#54
cschran
closed
2 years ago
4
build(deps-dev): update mypy requirement from ^0.910 to ^0.931
#53
dependabot[bot]
closed
2 years ago
0
build(deps-dev): update mypy requirement from ^0.910 to ^0.930
#52
dependabot[bot]
closed
2 years ago
1
build(deps-dev): update mypy requirement from ^0.910 to ^0.921
#51
dependabot[bot]
closed
2 years ago
1
build(deps-dev): update mypy requirement from ^0.910 to ^0.920
#50
dependabot[bot]
closed
2 years ago
1
build(deps-dev): update pytest-cov requirement from ^2.7.1 to ^3.0.0
#49
dependabot[bot]
closed
3 years ago
0
build(deps-dev): update sphinx-rtd-theme requirement from ^0.5.0 to ^1.0.0
#48
dependabot[bot]
closed
3 years ago
0
build(deps-dev): update mypy requirement from ^0.902 to ^0.910
#47
dependabot[bot]
closed
3 years ago
0
build(deps): update pygls requirement from ^0.10.0 to >=0.10,<0.12
#46
dependabot[bot]
closed
3 years ago
0
build(deps-dev): update mypy requirement from ^0.901 to ^0.902
#45
dependabot[bot]
closed
3 years ago
0
build(deps-dev): update mypy requirement from ^0.812 to ^0.901
#44
dependabot[bot]
closed
3 years ago
0
CLI: add option to specify alternative XML file (or version compatibility)
#43
dev-zero
opened
3 years ago
0
The libxc subsections of &XC_FUNCTIONAL are not recognized
#42
ducryf
closed
3 years ago
2
build(deps): update jinja2 requirement from ^2.11.3 to >=2.11.3,<4.0.0
#41
dependabot[bot]
closed
3 years ago
0
gha: install poetry via pip
#40
dev-zero
closed
3 years ago
0
gha: install poetry via pip
#39
dev-zero
closed
3 years ago
0
build(deps-dev): update sphinx requirement from ^3.2.1 to ^4.0.1
#38
dependabot[bot]
closed
3 years ago
0
build(deps-dev): update sphinx requirement from ^3.2.1 to ^4.0.0
#37
dependabot[bot]
closed
3 years ago
1
Bug detected when parsing structure from input file
#36
sylviancadars
closed
3 years ago
2
Show warning for deprecated keywords
#35
dev-zero
opened
3 years ago
0
Add/Support multiple CP2K XML schemas
#34
dev-zero
opened
3 years ago
0
Multiple BASIS_SET_FILE_NAME values not taken into account
#33
sylviancadars
closed
3 years ago
3
Multiple basis sets vs. simplified parser
#32
OndrejMarsalek
closed
3 years ago
7
aiida-scaffolding: initial commit
#31
dev-zero
closed
3 years ago
0
Upgrade to GitHub-native Dependabot
#30
dependabot-preview[bot]
closed
3 years ago
0
Implement aiida-cp2k input scaffolding
#29
sylviancadars
closed
3 years ago
3
build(deps): update ruamel-yaml requirement from ^0.16.5 to >=0.16.5,<0.18.0
#28
dependabot-preview[bot]
closed
3 years ago
0
build(deps): update pint requirement from >=0.15,<0.17 to >=0.15,<0.18
#27
dependabot-preview[bot]
closed
3 years ago
0
build(deps): update pygls requirement from ^0.8 to >=0.8,<0.11
#26
dependabot-preview[bot]
closed
3 years ago
1
Dependabot can't resolve your Python dependency files
#25
dependabot-preview[bot]
closed
3 years ago
0
build(deps): update dataclasses requirement from ^0.7 to >=0.7,<0.9
#24
dependabot-preview[bot]
closed
3 years ago
1
build(deps-dev): update pytest-console-scripts requirement from ^0.2.0 to ^1.0.0
#23
dependabot-preview[bot]
closed
4 years ago
0
Dependabot couldn't authenticate with https://pypi.python.org/simple/
#22
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update pint requirement from ^0.15 to >=0.15,<0.17
#21
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update transitions requirement from ^0.7 to >=0.7,<0.9
#20
dependabot-preview[bot]
closed
4 years ago
2
build(deps): update pint requirement from >=0.10,<0.15 to >=0.10,<0.16
#19
dependabot-preview[bot]
closed
4 years ago
1
Dependabot can't resolve your Python dependency files
#18
dependabot-preview[bot]
closed
4 years ago
0
build(deps-dev): update pytest requirement from ^5.2 to ^6.0
#17
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update pint requirement from >=0.10,<0.14 to >=0.10,<0.15
#16
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update pint requirement from >=0.10,<0.12 to >=0.10,<0.14
#15
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update pint requirement from >=0.10,<0.12 to >=0.10,<0.13
#14
dependabot-preview[bot]
closed
4 years ago
1
Dependabot can't resolve your Python dependency files
#13
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update pygls requirement from ^0.8 to >=0.8,<0.10
#12
dependabot-preview[bot]
closed
4 years ago
2
build(deps): update pygls requirement from ^0.8.1 to >=0.8.1,<0.10.0
#11
dependabot-preview[bot]
closed
4 years ago
0
language-server: implement completion
#10
dev-zero
opened
4 years ago
0
Dependabot can't resolve your Python dependency files
#9
dependabot-preview[bot]
closed
4 years ago
0
build(deps): update transitions requirement from ^0.7.0 to >=0.7,<0.9
#8
dependabot-preview[bot]
closed
4 years ago
0
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