atomistics 0.1.24

What's Changed

• Bump pylammpsmpi from 0.2.12 to 0.2.13 by @dependabot in #214
• ASE: not all calculators implement the get_stress() function by @jan-janssen in #205
• Fix Coverage by @jan-janssen in #216
• Bump phonopy from 2.21.0 to 2.21.2 by @dependabot in #218
• Bump pylammpsmpi from 0.2.13 to 0.2.14 by @dependabot in #219
• Bump pandas from 2.2.0 to 2.2.1 by @dependabot in #220
• Bump pylammpsmpi from 0.2.14 to 0.2.15 by @dependabot in #221
• Add some more type hints by @jan-janssen in #222
• More Typing by @jan-janssen in #225
• Phonon workflow - generate displacements only in generate_structure() by @jan-janssen in #223
• QuasiHarmonic: Fix strain by @jan-janssen in #224

Full Changelog: atomistics-0.1.23...atomistics-0.1.24

atomistics 0.1.23

What's Changed

• Bump pylammpsmpi from 0.2.11 to 0.2.12 by @dependabot in #204
• Switch dependabot to daily by @jan-janssen in #208
• Bump structuretoolkit from 0.0.18 to 0.0.21 by @dependabot in #210
• Merge main by @jan-janssen in #213
• Update numpy by @jan-janssen in #207

Full Changelog: atomistics-0.1.22...atomistics-0.1.23

atomistics 0.1.22

What's Changed

• update docs theme by @jan-janssen in #197
• Update matgl to 0.9.2 by @jan-janssen in #198
• Update mybinder environment by @jan-janssen in #201
• Update lammps to 2023.11.21 by @jan-janssen in #200
• Update spglib 2.3.0 by @jan-janssen in #199

Full Changelog: atomistics-0.1.21...atomistics-0.1.22

atomistics 0.1.21

What's Changed

• Cache by @jan-janssen in #172
• Condense engine by @liamhuber in #170
• Continue to condense engines by @jan-janssen in #175
• remove get_thermal_expansion() by @jan-janssen in #177
• Migrate the minimal tests and the siesta tests to Python 3.12 by @jan-janssen in #179
• Rename output parameter to output_keys by @jan-janssen in #180
• Rename fields() to keys() by @jan-janssen in #182
• Introduce get_thermal_expansion_output() function by @jan-janssen in #183
• Initialise Output classes only in the functions by @jan-janssen in #184
• Bump gpaw from 23.9.1 to 24.1.0 by @dependabot in #185
• Define output classes based on instances rather than classes by @jan-janssen in #186
• Output: Call get() function with parameter names by @jan-janssen in #187
• ASE: rename internal helper function for MD by @jan-janssen in #188
• Delete .github/delete-merged-branch-config.yml by @jan-janssen in #191
• Bump jinja2 from 3.1.2 to 3.1.3 by @dependabot in #192
• Add mace as another test by @jan-janssen in #193
• Update pandas to 2.2.0 by @jan-janssen in #194
• Fix broken links in readme by @jan-janssen in #196
• Update scipy to 1.12.0 by @jan-janssen in #195

Full Changelog: atomistics-0.1.20...atomistics-0.1.21

atomistics 0.1.20

What's Changed

• Update numpy to 1.26.3 by @jan-janssen in #171

Full Changelog: atomistics-0.1.19...atomistics-0.1.20

atomistics 0.1.19

What's Changed

• ElasticMatrix: extend tests for LAMMPS by @jan-janssen in #153
• ElasticMatrix: Implement Output Properties by @jan-janssen in #152
• EV curve / Debye - use thermal properties to calculate thermal expansion by @jan-janssen in #154
• Energy Volume Curve: Define output class by @jan-janssen in #156
• Calculate volume in calc_static() and calc_md() by @jan-janssen in #158
• Add calc_molecular_dynamics_thermal_expansion_with_ase() by @jan-janssen in #159
• Phonopy: Fix get_dynamical_matrix() by @jan-janssen in #160
• Elastic Workflow: Rename elastic moduls by @jan-janssen in #162
• Phonopy: Introduce dataclass by @jan-janssen in #161
• ElasticMatrixWorkflow: refactor by @jan-janssen in #163
• QuasiHarmonicWorkflow: refactor by @jan-janssen in #164

Full Changelog: atomistics-0.1.18...atomistics-0.1.19

atomistics 0.1.18

What's Changed

• rename quantities to output by @jan-janssen in #144
• Matgl: Test universal machine learning potential by @jan-janssen in #148
• Add example for ASE LAMMPS interface by @jan-janssen in #151
• Add NPT for ASE Molecular Dynamics by @jan-janssen in #150

Full Changelog: atomistics-0.1.17...atomistics-0.1.18

atomistics 0.1.17

What's Changed

• Documentation: Molecular Dynamics - use MD structure by @jan-janssen in #145
• Add Molecular Dynamics support for ASE by @jan-janssen in #147

Full Changelog: atomistics-0.1.16...atomistics-0.1.17

atomistics 0.1.16

What's Changed

• Central data classes for output by @jan-janssen in #132
• Use Dataclass for ASE and QE by @jan-janssen in #131
• Implement get_thermal_properties() for quasi-harmonic by @jan-janssen in #133
• Use scipy constants rather than magic numbers by @jan-janssen in #134
• Add LAMMPS Langevin Thermostat by @jan-janssen in #135
• Readme: Add links to workflows by @jan-janssen in #137
• Add thermodynamic integration by @jan-janssen in #136
• Introduce data class for thermodynamic output by @jan-janssen in #138
• Debye: Remove magic number by @jan-janssen in #139
• Fix Quasi Harmonic units bug by @jan-janssen in #141
• Refactor workflows by @jan-janssen in #142
• Add langevin example to lammps workflow notebook by @jan-janssen in #143
• Dataclass for Debye Model by @jan-janssen in #140

Full Changelog: atomistics-0.1.15...atomistics-0.1.16

atomistics 0.1.15

What's Changed

• Docs: Update axis of thermal expansion plot by @jan-janssen in #120
• Quasiharmonic Approximation: Use the same size of supercell for both the energy volume curve and the phonon calculation by @jan-janssen in #119
• Define quantities only once by @jan-janssen in #118
• Merge main by @jan-janssen in #122
• Bump pandas from 2.1.3 to 2.1.4 by @dependabot in #125
• Bump spglib from 2.1.0 to 2.2.0 by @dependabot in #126
• Refactor output classes by @liamhuber in #127
• Run select tests on all PRs, not just those to main by @liamhuber in #128
• Separate module for output classes by @jan-janssen in #123
• With a dataclass by @liamhuber in #121

Full Changelog: atomistics-0.1.14...atomistics-0.1.15