v1.0.0
Release v1.0.0 of aiida-lammps
Major refactoring of the plugin to make it more flexible and easier to use.
Added calculations to handle single stage LAMMPS
calculations via a dictionary of parameters as well as direct input of LAMMPS
scripts.
Added a potential class based on the OpenKIM schema to better handle and take care of potentials.
For more details see the CHANGELOG.
What's Changed
- 🔧 Add trove classifiers by @chrisjsewell in #17
- 🐛 FIX: Examples by @JPchico in #19
- 🧪 TESTS: Update CI to python 3.7,3.8,3.9 by @chrisjsewell in #24
- 👌 IMPROVE: Write subset of trajectory frames to disk. by @mjclarke94 in #22
- 📚 DOCS: Add initial documentation by @chrisjsewell in #26
- ♻️ Initialization of the refactoring of the LAMMPS plugin by @JPchico in #35
- 🔧 MAINTAIN: Upgrade syntax to Python 3.7 by @chrisjsewell in #36
- 📚 DOCS: fix nitpicks by @chrisjsewell in #45
- ⬆️ UPGRADE: Python 3.10, drop 3.7 by @chrisjsewell in #46
- Fixing an issue in which the arrays names by @JPchico in #43
- aiida-core 2.x compatibility changes by @JPchico in #48
- Add tests for the new calculation by @JPchico in #51
- Fixing group functionality by @JPchico in #50
- Moving the tests to tox by @JPchico in #52
- 📚 Fix build by @chrisjsewell in #53
- CI: Force
jpeg
conda package to be installed by @sphuber in #57 - Do not recreate
parser_name
input port to change default by @sphuber in #54 BaseLammpsCalculation
: Add thescript
input by @sphuber in #59- Remove setting
CalcInfo.uuid
fromCalcJob
plugins by @sphuber in #61 LAMMPSBaseParser
: Fix parsing for nodes with thescript
input by @sphuber in #60BaseLammpsCalculation
: Add the optionalsettings
input by @sphuber in #64LAMMPSBaseParser
: Fix the parsing of the performance data by @sphuber in #65- Adding the codecov token explicitly to try to get rid of the failures when running the tests at the codecov stage. by @JPchico in #66
- 58 handling of the restarfile by @JPchico in #67
- Changing the names of the calculations so that they are consistent. by @JPchico in #68
- 63 removal of deprecated features by @JPchico in #69
- Modification of the structure to lammps format by @JPchico in #70
- Docs: Update Python version on RTD to 3.11 by @sphuber in #75
- Docs: Add example of
LammpsCalculation
withscript
input by @sphuber in #74 - 👌 Adding validators to the extra tags by @JPchico in #76
- Add the
LammpsRawCalculation
andLammpsRawParser
plugins by @sphuber in #80 - Removing the unnecessary inputs due to the split between the base and raw parsers and calculations by @JPchico in #82
- Changes to move the parsing to the ouput from the screen instead of the log file. by @JPchico in #84
- Initial implementation of the BaseRestartWorkChain by @JPchico in #79
- Workflows for relax md runs by @JPchico in #85
- 📚 docs documentation overhaul by @JPchico in #86
- Adding check for the raw calculation to see if lammps has exited with an error by @JPchico in #90
- Adding that one can specify other files to be retrieved via the setting by @JPchico in #89
- Release v1.0.0 by @JPchico in #92
New Contributors
- @JPchico made their first contribution in #19
- @mjclarke94 made their first contribution in #22
- @sphuber made their first contribution in #57
Full Changelog: v0.8.0...v1.0.0