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aiidaplugins
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aiida-lammps
LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
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14
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`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
Do not recreate `parser_name` input port to change default
#54
sphuber
closed
1 year ago
2
📚 Fix build
#53
chrisjsewell
closed
1 year ago
1
Moving the tests to tox
#52
JPchico
closed
1 year ago
4
Add tests for the new calculation
#51
JPchico
closed
1 year ago
1
Fixing group functionality
#50
JPchico
closed
1 year ago
2
minimize.energy_tolerance: 0
#49
nim-hrkn
closed
11 months ago
2
aiida-core 2.x compatibility changes
#48
JPchico
closed
2 years ago
1
dump keyword
#47
nim-hrkn
closed
11 months ago
2
⬆️ UPGRADE: Python 3.10, drop 3.7
#46
chrisjsewell
closed
2 years ago
1
📚 DOCS: fix nitpicks
#45
chrisjsewell
closed
2 years ago
0
Add tests for the new base calculation
#44
JPchico
closed
1 year ago
1
Fixing an issue in which the arrays names
#43
JPchico
closed
2 years ago
4
Change name of Arrays that does not conform to AiiDA naming convention
#42
JPchico
closed
2 years ago
1
Modification of structure to work for Lammps
#41
JPchico
closed
1 year ago
10
Preparation for aiida 2.x compatibility
#40
JPchico
closed
2 years ago
12
:sparkles: Add workflows for basic types of runs
#39
JPchico
closed
1 year ago
3
:sparkles: Multiple potentials for a calculation
#38
JPchico
opened
2 years ago
2
[pre-commit.ci] pre-commit autoupdate
#37
pre-commit-ci[bot]
closed
11 months ago
2
🔧 MAINTAIN: Upgrade syntax to Python 3.7
#36
chrisjsewell
closed
2 years ago
1
♻️ Initialization of the refactoring of the LAMMPS plugin
#35
JPchico
closed
2 years ago
3
LammpsTrajectories not working with aiida-core 1.65
#34
JPchico
closed
1 year ago
4
Support for dynaphopy
#33
JPchico
closed
2 years ago
1
Adding group support
#32
JPchico
closed
1 year ago
2
How stringent should the schema be
#31
JPchico
closed
2 years ago
1
How to store the atom dependent computes
#30
JPchico
closed
2 years ago
3
Expand the potential class
#29
JPchico
closed
2 years ago
2
Modify the base calculation to be more flexible
#28
JPchico
closed
2 years ago
1
Modify the inputfile creation to make it more flexible
#27
JPchico
closed
2 years ago
4
📚 DOCS: Add initial documentation
#26
chrisjsewell
closed
3 years ago
1
Add documentation
#25
JPchico
closed
3 years ago
7
🧪 TESTS: Update CI to python 3.7,3.8,3.9
#24
chrisjsewell
closed
3 years ago
1
Adds custom dump rate and repeat rate
#23
mjclarke94
closed
1 year ago
2
👌 IMPROVE: Write subset of trajectory frames to disk.
#22
mjclarke94
closed
3 years ago
4
Simplify implementation by separating coulombic interactions into own term
#20
mjclarke94
closed
3 years ago
1
🐛 FIX: Examples
#19
JPchico
closed
4 years ago
2
Examples and README out of date
#18
JPchico
closed
3 years ago
4
🔧 Add trove classifiers
#17
chrisjsewell
closed
4 years ago
1
🚀 RELEASE: v0.8.0
#16
chrisjsewell
closed
4 years ago
1
Illegal fix_modify command for `fix_modify qeq energy yes`
#15
chrisjsewell
opened
4 years ago
1
Transfer to aiidaplugins?
#14
chrisjsewell
closed
4 years ago
4
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