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aiidateam
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aiida-pseudo
MIT License
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DevOps: Add compatibility matrix `README.md`
#122
sphuber
closed
2 years ago
0
DevOps: Move the source directory into `src/`
#121
sphuber
closed
2 years ago
0
Dependencies: update requirement `aiida-core~=2.0`
#120
sphuber
closed
2 years ago
0
DevOps: Add proper file extension to license file
#119
sphuber
closed
2 years ago
0
DevOps: adopt PEP 621 and move build spec to `pyproject.toml`
#118
sphuber
closed
2 years ago
0
DevOps: Update Python version requirements
#117
sphuber
closed
2 years ago
0
Dependencies: update and pin `pylint==2.13.7`
#116
sphuber
closed
2 years ago
0
aiida-pseudo
#115
xernaf
closed
2 years ago
9
Replace `setup.json` with standard `setup.cfg`
#114
sphuber
closed
2 years ago
0
Update the `pre-commit` configuration
#113
sphuber
closed
2 years ago
0
Tests: do not rely on actual URL to test install family
#112
sphuber
closed
2 years ago
0
Use `typing.NamedTuple` for pseudo family configurations
#111
sphuber
closed
2 years ago
0
Replace SSSP link to legacy MC Archive
#110
sphuber
closed
2 years ago
1
Remove the usage of legacy link for SSSP in tests
#109
sphuber
closed
2 years ago
0
Any plan to support cli option for http/https proxy?
#108
atztogo
closed
3 years ago
2
Installation of pseudo potentials fails, because server is unavailable
#107
csadorf
closed
3 years ago
1
Dependencies: put upper limit on `psycopg2-binary`
#106
sphuber
closed
3 years ago
0
CI: tests are failing because of broken `pyscopg2` release
#105
sphuber
closed
3 years ago
0
👌 IMPROVE: links to materials cloud SSSP archive
#104
mbercx
closed
3 years ago
6
CLI: add `--local-source` option to automatic family install command
#103
unkcpz
closed
3 years ago
2
Change filter to actually filter
#102
QwertycowMoo
closed
3 years ago
2
CLI: Add `--all` option to automated install commands
#101
mbercx
opened
3 years ago
4
Release `v0.6.2`
#100
sphuber
closed
3 years ago
0
Parsing of Z valence for all pseudo types.
#99
bosonie
opened
3 years ago
2
`PseudoPotentialData`: allow `str` or `Path` for `source` argument
#98
sphuber
closed
3 years ago
9
CLI: Add support for units to `family show`
#97
mbercx
closed
3 years ago
2
CLI: Add support for units to `family show`
#96
mbercx
closed
3 years ago
0
Update README.md
#95
mbercx
closed
3 years ago
2
CLI: separate established families from non-established ones
#94
mbercx
closed
1 year ago
21
CLI: `family cutoffs set` does not accept SSSP metadata
#93
mbercx
closed
1 year ago
0
`install family`: allow installation of sssp and pseudo-dojo
#92
mbercx
closed
1 year ago
3
Docs: Add `sphinx-click` dependency
#91
mbercx
closed
3 years ago
2
Improve the error message if a file path is passed to get_or_create
#90
zooks97
closed
3 years ago
1
Docs: add ReadTheDocs build configuration
#89
sphuber
closed
3 years ago
2
Docs: Add first version of documentation
#88
mbercx
closed
3 years ago
5
`PseudoPotentialData`: improve error message when user try to instanciate with an abs path
#87
bosonie
closed
3 years ago
0
`RecommendedCutoffMixin`: improve error messages
#86
mbercx
closed
3 years ago
0
`RecommendedCutoffMixin`: improve error message when element is not in family
#85
mbercx
closed
3 years ago
0
`RecommendedCutoffMixin`: improve warning in case final stringency is deleted
#84
mbercx
closed
3 years ago
0
CI: use `postgresql` instead of `postgresql-10`
#83
sphuber
closed
3 years ago
0
Rename `CutoffsFamily` to `CutoffsPseudoPotentialFamily`
#82
sphuber
closed
3 years ago
0
CLI command `install family` should allow to set `pseudo_type` for the family.
#81
bosonie
closed
3 years ago
0
Feature/install from folder
#80
bosonie
closed
3 years ago
19
Install family from a local folder through CLI
#79
bosonie
closed
3 years ago
0
Add support for SG15 pseudopotentials
#78
mbercx
opened
3 years ago
3
Add converters from one pseudo format to the other
#77
sphuber
opened
3 years ago
1
`RecommendedCutoffMixin`: remove units workaround for backwards compatibility
#76
mbercx
closed
1 year ago
0
`RecommendedCutoffMixin`: Add support for `aiida-pseudo>=0.4.0` families
#75
mbercx
closed
3 years ago
6
Release `v0.6.0`
#74
sphuber
closed
3 years ago
4
Dependencies: remove temporary upper limit for `sqlalchemy`
#73
sphuber
closed
3 years ago
2
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