pylammpsmpi 0.2.4

What's Changed

• Bump scipy from 1.11.2 to 1.11.3 by @dependabot in #144
• versioneer update to 0.29 by @jan-janssen in #145
• Bump numpy from 1.23.5 to 1.26.0 by @dependabot in #141

Full Changelog: pylammpsmpi-0.2.3...pylammpsmpi-0.2.4

pylammpsmpi 0.2.3

What's Changed

• Bump pympipool from 0.6.0 to 0.6.1 by @dependabot in #134
• Bump scipy from 1.10.1 to 1.11.1 by @dependabot in #133
• Bump pympipool from 0.6.1 to 0.6.2 by @dependabot in #136
• Bump scipy from 1.11.1 to 1.11.2 by @dependabot in #139
• Compatibility to the latest changes in pympipool by @jan-janssen in #138

Full Changelog: pylammpsmpi-0.2.2...pylammpsmpi-0.2.3

pylammpsmpi 0.2.2

What's Changed

• Add SLURM backend by @jan-janssen in #130
• Add CI timeout by @jan-janssen in #132
• Use new pympipool interface by @jan-janssen in #131

Full Changelog: pylammpsmpi-0.2.1...pylammpsmpi-0.2.2

pylammpsmpi 0.2.1

What's Changed

• Use RaisingThread from pympipool by @jan-janssen in #123
• Add Documentation by @jan-janssen in #124
• Remove the need to call start_process() manually by @jan-janssen in #126
• Bump pympipool from 0.5.5 to 0.5.6 by @dependabot in #127
• Move the ASE compatible interface from pyiron_lammps to pylammpsmpi by @jan-janssen in #129

Full Changelog: pylammpsmpi-0.2.0...pylammpsmpi-0.2.1

pylammpsmpi 0.2.0

What's Changed

• Test latest LAMMPS version by @jan-janssen in #109
• Bump pympipool from 0.5.0 to 0.5.1 by @dependabot in #110
• Implement dir() method by @jan-janssen in #112
• Remove _send() and _receive() by @jan-janssen in #113
• Move socket initialization to a separate function by @jan-janssen in #117
• Flux support by @jan-janssen in #116
• Add flux backend support in lammps wrapper by @jan-janssen in #118
• flux implementation - support communication over the network by @jan-janssen in #119
• Depend only on pympipool not on pyzmq by @jan-janssen in #120
• Fix pympipool import by @jan-janssen in #121
• Bump pympipool from 0.5.2 to 0.5.4 by @dependabot in #122
• Implement Concurrent Lammps class by @jan-janssen in #115

Full Changelog: pylammpsmpi-0.1.2...pylammpsmpi-0.2.0

pylammpsmpi 0.1.2

What's Changed

• Update UpdateDependabotPR.yml by @niklassiemer in #107
• update pympipool to 0.5.0 by @jan-janssen in #108

Full Changelog: pylammpsmpi-0.1.1...pylammpsmpi-0.1.2

pylammpsmpi 0.1.1

What's Changed

• close connection by @jan-janssen in #98
• Bump pyzmq from 25.0.0 to 25.0.1 by @dependabot in #99
• Bump pyzmq from 25.0.1 to 25.0.2 by @dependabot in #100
• Bump pyzmq from 25.0.2 to 25.1.0 by @dependabot in #104
• Fix create_atoms() by @jan-janssen in #103
• Use pympipool socket interface by @jan-janssen in #106
• Make MPI functions accessible for external scripts by @jan-janssen in #105

Full Changelog: pylammpsmpi-0.1.0...pylammpsmpi-0.1.1

pylammpsmpi 0.1.0

What's Changed

• Communicated via zmq by @jan-janssen in #97

Full Changelog: pylammpsmpi-0.0.10...pylammpsmpi-0.1.0

pylammpsmpi 0.0.10

What's Changed

• Bump mpi4py from 3.1.3 to 3.1.4 by @dependabot in #86
• Switch to main by @jan-janssen in #88
• Python311 by @jan-janssen in #89
• Merge with master by @jan-janssen in #92
• extract_compute() with MPI gather by @jan-janssen in #91
• Add tests for extract_compute() by @jan-janssen in #94
• extract_vairable() by @jan-janssen in #95

Full Changelog: pylammpsmpi-0.0.9...pylammpsmpi-0.0.10

pylammpsmpi 0.0.9

What's Changed

• Create .gitignore by @jan-janssen in #67
• Add black formating by @jan-janssen in #68
• Create UpdateDependabotPR.yml by @jan-janssen in #66
• Use mamba for CI by @jan-janssen in #69
• Bump mpi4py from 3.0.3 to 3.1.1 by @dependabot in #70
• Include suggestion from Thomas Nicholas by @jan-janssen in #71
• Bump mpi4py from 3.1.1 to 3.1.2 by @dependabot in #72
• Bump mpi4py from 3.1.2 to 3.1.3 by @dependabot in #73
• Black Fix by @jan-janssen in #75
• Use psf/black action directly by @niklassiemer in #76
• Add black formatting workflow by @niklassiemer in #79
• Try Python 3.10 by @jan-janssen in #74
• Rename generate_atoms to create_atoms by @jan-janssen in #80
• Update test by @jan-janssen in #82
• Allow custom cmdargs by @Leimeroth in #81
• Add long description by @jan-janssen in #84

New Contributors

• @niklassiemer made their first contribution in #76
• @Leimeroth made their first contribution in #81

Full Changelog: pylammpsmpi-0.0.8...pylammpsmpi-0.0.9