atomistics 0.1.14

What's Changed

• Add documentation for workflows by @jan-janssen in #103
• Update readme by @jan-janssen in #113
• Add support for molecular dynamics inside LAMMPS by @jan-janssen in #114
• Use interactive_velocities_getter() by @jan-janssen in #115
• merge main by @jan-janssen in #117
• Calculate phonons from MD by @jan-janssen in #116

Full Changelog: atomistics-0.1.13...atomistics-0.1.14

atomistics 0.1.13

What's Changed

• extend quantum espresso test range by @jan-janssen in #104
• Bump phonopy from 2.20.0 to 2.21.0 by @dependabot in #105
• Quasiharminic: Add additional parameters for get_thermal_properties() by @jan-janssen in #109
• LAMMPS: Measure temperature during themal expansion by @jan-janssen in #107
• Quasiharminic: Allow the users to choose the fitting method by @jan-janssen in #108
• Merge main by @jan-janssen in #110
• Add option to calculate stress by @jan-janssen in #102
• Add classical harmonic oscillator to quasi-harmonic approximation by @jan-janssen in #111

Full Changelog: atomistics-0.1.12...atomistics-0.1.13

atomistics 0.1.12

What's Changed

• Test thermal expansion by @jan-janssen in #94
• Add test for abstract workflow class by @jan-janssen in #95
• Ase volume optimisation by @jan-janssen in #96
• Refactor ASE tests by @jan-janssen in #98
• Fix circular import by @jan-janssen in #99
• Add quantumespresso interface based on pwtools by @jan-janssen in #97

Full Changelog: atomistics-0.1.11...atomistics-0.1.12

atomistics 0.1.11

What's Changed

• Implement thermal expansion for quasi-harmonic and energy-volume curve by @jan-janssen in #93

Full Changelog: atomistics-0.1.10...atomistics-0.1.11

atomistics 0.1.9

What's Changed

• Update readthedocs environment by @jan-janssen in #85
• Bump structuretoolkit from 0.0.12 to 0.0.15 by @dependabot in #87
• Bump pylammpsmpi from 0.2.6 to 0.2.8 by @dependabot in #86
• Update pylammpsmpi 0.2.9 by @jan-janssen in #88

Full Changelog: atomistics-0.1.8...atomistics-0.1.9

atomistics 0.1.10

What's Changed

• LAMMPS: Move commands to separate file by @jan-janssen in #90
• Refactor the calculators to be more functional by @jan-janssen in #91
• Add thermal expansion example for LAMMPS by @jan-janssen in #89

Full Changelog: atomistics-0.1.9...atomistics-0.1.10

atomistics 0.1.8

What's Changed

• Test pip no-build-isolation option by @jan-janssen in #84

Full Changelog: atomistics-0.1.7...atomistics-0.1.8

atomistics 0.1.7

What's Changed

• Bump numpy from 1.26.0 to 1.26.2 by @dependabot in #55
• Fix deployment by @jan-janssen in #83

Full Changelog: atomistics-0.1.6...atomistics-0.1.7

atomistics 0.1.6

What's Changed

• remove setup.cfg by @jan-janssen in #82

Full Changelog: atomistics-0.1.4...atomistics-0.1.6

atomistics 0.1.4

What's Changed

• Optimize bulk structure before thermal expansion calculation by @jan-janssen in #71
• Bump structuretoolkit from 0.0.11 to 0.0.12 by @dependabot in #74
• Bump pylammpsmpi from 0.2.5 to 0.2.6 by @dependabot in #73
• Documentation fix - remove hard coded number of atoms by @jan-janssen in #75
• Update black action by @jan-janssen in #77
• cleanup github actions by @jan-janssen in #78
• Test lower limits of dependencies by @jan-janssen in #76
• Bump scipy from 1.11.3 to 1.11.4 by @dependabot in #72
• Test pyproject.toml by @jan-janssen in #79
• Support releasing strict version dependencies by @jan-janssen in #80

Full Changelog: atomistics-0.1.3...atomistics-0.1.4