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Changelog

  • Fixing an issue in the documentation caused by the fact that the molecular dynamics module file was called md, causing a confusion on whether it was the file extension of the actual file name. Changes the name of the file src/aiida_lammps/workflows/md.py for src/aiida_lammps/workflows/molecular_dynamics.py

v1.0.2 2024-04-26

  • Fixing an issue in which some LAMMPS vectorial properties were not working properly.
  • Changed how the formatting of the dump command is done to prevent issues from vectorial quantities with undetermined size.
  • Added the capability to override the dimension and boundary commands in LAMMPS.
  • Pinning the version of jsonschema to avoid issues with python>=3.9.

v1.0.1 2023-11-28

Minor internal improvements to the code base

v1.0.0 2023-11-28

⬆️ Support for aiida-core >= 2.0.0

  • drop support for python<3.8
  • fix deprecation warnings

♻️ Refactoring of the plugin

  • Removed the old Calculation interfaces and replaced them by a more flexible instances, either by passing a set of parameters that describe a single stage LAMMPS run (LammpsBaseCalculation) or by passing the input script directly (LammpsRawCalculation).
  • Removed the old potential dataclasses, changed them by the LammpsPotential class where a potential file can be passed and tagged with a set of attributes to improve qurying.
  • Improved the parsing to better handle errors, custom global and site dependent computes.
  • Documentation style chaned to MysT
  • Coding style changed to black.

✨ Added LammpsRawCalculation This is a CalcJob that can handle calculations in which the LAMMPS input script and necessary files are explicitly given.

✨ Added LammpsBaseCalculation This is a CalcJob that takes a set of parameters and constructs the LAMMPS input file for a single stage calculation.

✨ Added LammpsBaseWorkChain A WorkChain wrapper for the LammpsBaseCalculation to harness the BaseRestartWorkchain from aiida-core and allow error correction and automatic restarting of the calculation.

✨ Added LammpsMDWorkChain A WorkChain that deals specifically with MD runs in LAMMPS.

✨ Added LammpsRelaxWorkChain A WOrkChain that deals with structural optimization via the minimize method in LAMMPS.

v0.8.0 2020-09-29

✨ Support for aiida-core >= 1.4.0

  • drop support for python<3.5
  • remove six dependency
  • fix deprecation warnings
  • improve pre-commit code style
  • add Github CI, tox.ini and docker-compose.yml for improved test infrastructure

♻️ Refactor potential plugins: Potential plugins are now structured as a class, which inherit from an abstract base class.

✨ Add MdMultiCalculation: This is a generalisation of MdCalculation, which can sequentially run 1 or more integration 'stages', that may have different integration styles and dump rates

✨ implement LammpsTrajectory: Instead of using aiida.orm.TrajectoryData use a bespoke data object, that directly stores the trajectory file. The trajectory file is also read/stored in step chunks, so will not over exert the memory buffer, and is stored in a compressed zip file. In testing, this halved the memory footprint.

v0.4.1b3 2019-06-26

Support for aiida-core v1.0.0b3