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 the script input by @sphuber in #59
• Remove setting CalcInfo.uuid from CalcJob plugins by @sphuber in #61
• LAMMPSBaseParser: Fix parsing for nodes with the script input by @sphuber in #60
• BaseLammpsCalculation: Add the optional settings input by @sphuber in #64
• LAMMPSBaseParser: 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 with script input by @sphuber in #74
• 👌 Adding validators to the extra tags by @JPchico in #76
• Add the LammpsRawCalculation and LammpsRawParser 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