v1.0.2

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #105
• ⬆️ Update sphinx-design requirement from ~=0.4.1 to ~=0.5.0 by @dependabot in #103
• ⬆️ Bump actions/setup-python from 4 to 5 by @dependabot in #104
• 116 dependabot tests failing for python38 by @JPchico in #119
• Change the location of the source by @JPchico in #120
• Changing the formatting in the dump comppand so that it can handle dynamic vectors. by @JPchico in #124
• 121 problem with dimensionality for non periodic boundary conditions in lammpsbase by @JPchico in #122
• Fixing an issue in the tests arising from the change in formatting by @JPchico in #125

New Contributors

• @pre-commit-ci made their first contribution in #105

Full Changelog: v1.0.1...v1.0.2

v1.0.1

Minor internal improvements to the code base

What's Changed

• 🔧 Update CI by @chrisjsewell in #93
• 🔧 Replace black/isort/pyupgrade/flake8 with ruff by @chrisjsewell in #101
• ⬆️ Bump actions/checkout from 3.3.0 to 4.1.1 by @dependabot in #95
• ⬆️ Bump s-weigand/setup-conda from 1.1.1 to 1.2.1 by @dependabot in #96
• ⬆️ Update pytest requirement from ~=6.0 to ~=7.4 by @dependabot in #98
• ⬆️ Update sphinx-click requirement from ~=4.4.0 to ~=5.1.0 by @dependabot in #100
• ⬆️ Update myst-parser requirement from ~=1.0.0 to ~=2.0.0 by @dependabot in #97
• 🚀 Release v1.0.1 by @chrisjsewell in #102

New Contributors

• @dependabot made their first contribution in #95

Full Changelog: v1.0.0...v1.0.1

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

v0.8.0

See CHANGELOG.md

Automated PyPi releases

Merge pull request #10 from chrisjsewell/add-pypi-build

Improve `structure_generate`

First release compatible with aiida-core v1.0.0b3

improve `generate_structure`

Using ` np.linalg.qr` we can remove a lot of extraneous code, regarding the transformation of the cell and atomic positions, to LAMMPS compatible format.
We also store the transformation matrix, so it will be possible to transform back, during the parsing stage.

Initial Working Release

v0.3.0

added shebang to setup.py