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aiidaplugins
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aiida-lammps
LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
22
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14
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⬆️ Bump actions/setup-python from 4 to 5
#104
dependabot[bot]
closed
9 months ago
2
⬆️ Update sphinx-design requirement from ~=0.4.1 to ~=0.5.0
#103
dependabot[bot]
closed
9 months ago
2
🚀 Release v1.0.1
#102
chrisjsewell
closed
9 months ago
1
🔧 Replace black/isort/pyupgrade/flake8 with ruff
#101
chrisjsewell
closed
9 months ago
1
⬆️ Update sphinx-click requirement from ~=4.4.0 to ~=5.1.0
#100
dependabot[bot]
closed
9 months ago
1
⬆️ Update sphinx requirement from ~=6.2.1 to ~=7.2.6
#99
dependabot[bot]
closed
4 months ago
3
⬆️ Update pytest requirement from ~=6.0 to ~=7.4
#98
dependabot[bot]
closed
9 months ago
1
⬆️ Update myst-parser requirement from ~=1.0.0 to ~=2.0.0
#97
dependabot[bot]
closed
9 months ago
1
⬆️ Bump s-weigand/setup-conda from 1.1.1 to 1.2.1
#96
dependabot[bot]
closed
9 months ago
1
⬆️ Bump actions/checkout from 3.3.0 to 4.1.1
#95
dependabot[bot]
closed
9 months ago
1
⬆️ Update pre-commit requirement from ~=2.17 to ~=3.5
#94
dependabot[bot]
closed
9 months ago
2
🔧 Update CI
#93
chrisjsewell
closed
9 months ago
1
Release v1.0.0
#92
JPchico
closed
9 months ago
6
Make release 1.0.0
#91
JPchico
closed
9 months ago
1
Adding check for the raw calculation to see if lammps has exited with an error
#90
JPchico
closed
9 months ago
3
Adding that one can specify other files to be retrieved via the setting
#89
JPchico
closed
9 months ago
2
Add an explicit way to get extra retrieved files in the calculations
#88
JPchico
closed
9 months ago
3
Return non zero exit code if LAMMPS errors out in the raw calculation
#87
JPchico
closed
9 months ago
2
:books: docs documentation overhaul
#86
JPchico
closed
9 months ago
9
Workflows for relax md runs
#85
JPchico
closed
1 year ago
3
Changes to move the parsing to the ouput from the screen instead of the log file.
#84
JPchico
closed
1 year ago
2
:recycle: Add warnings and errors to the parsing
#83
JPchico
closed
1 year ago
5
Removing the unnecessary inputs due to the split between the base and raw parsers and calculations
#82
JPchico
closed
1 year ago
1
Remove unnecessary inputs from the calculation
#81
JPchico
closed
1 year ago
1
Add the `LammpsRawCalculation` and `LammpsRawParser` plugins
#80
sphuber
closed
1 year ago
11
Initial implementation of the BaseRestartWorkChain
#79
JPchico
closed
1 year ago
18
`LammpsBaseCalculation`: Add the `files` and `filenames` inputs
#78
sphuber
closed
1 year ago
17
:books: Docs: Documentation overhaul
#77
JPchico
closed
9 months ago
4
:ok_hand: Adding validators to the extra tags
#76
JPchico
closed
1 year ago
7
Docs: Update Python version on RTD to 3.11
#75
sphuber
closed
1 year ago
1
Docs: Add example of `LammpsCalculation` with `script` input
#74
sphuber
closed
1 year ago
2
:books: Update README.md
#73
JPchico
closed
9 months ago
1
:ok_hand: Expanding the list of required values in the `LammpsPotentialData`
#72
JPchico
closed
1 year ago
1
Example for running from file missing
#71
JPchico
closed
1 year ago
1
Modification of the structure to lammps format
#70
JPchico
closed
1 year ago
2
63 removal of deprecated features
#69
JPchico
closed
1 year ago
2
Changing the names of the calculations so that they are consistent.
#68
JPchico
closed
1 year ago
4
58 handling of the restarfile
#67
JPchico
closed
1 year ago
2
Adding the codecov token explicitly to try to get rid of the failures when running the tests at the codecov stage.
#66
JPchico
closed
1 year ago
1
`LAMMPSBaseParser`: Fix the parsing of the performance data
#65
sphuber
closed
1 year ago
1
`BaseLammpsCalculation`: Add the optional `settings` input
#64
sphuber
closed
1 year ago
1
Removal of deprecated features
#63
JPchico
closed
1 year ago
3
Adding CODECOV token explicitly to avoid issues with the github actions
#62
JPchico
closed
1 year ago
5
Remove setting `CalcInfo.uuid` from `CalcJob` plugins
#61
sphuber
closed
1 year ago
1
`LAMMPSBaseParser`: Fix parsing for nodes with the `script` input
#60
sphuber
closed
1 year ago
5
`BaseLammpsCalculation`: Add the `script` input
#59
sphuber
closed
1 year ago
3
Handling of the restarfile
#58
JPchico
closed
1 year ago
2
CI: Force `jpeg` conda package to be installed
#57
sphuber
closed
1 year ago
2
Naming of `CalcJob` plugins
#56
sphuber
closed
1 year ago
3
Add possibility to run any LAMMPS script
#55
sphuber
closed
1 year ago
6
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