Releases: ddmms/ml-peg
Releases · ddmms/ml-peg
v0.3.0
What's Changed
- Update uv.lock on release by @ElliottKasoar in #284
- Phonons analysis app by @joehart2001 in #223
- Add solvMPCONF196 by @kuryla in #240
- ignore npz files by @joehart2001 in #287
- Reorder README and remove old link by @ElliottKasoar in #289
- Handle missing graph files on load by @ElliottKasoar in #290
- Remove unnecessary torch uninstall by @ElliottKasoar in #288
- Add OpenFF-Tors benchmark by @kuryla in #239
- Add UPU46 benchmark by @kuryla in #238
- Add MPCONF196 benchmark by @kuryla in #237
- Add Maltose222 benchmark by @kuryla in #236
- Add Glucose205 benchmark by @kuryla in #235
- Add DipCONFS benchmark by @kuryla in #234
- Add 37Conf8 benchmark by @kuryla in #233
- Add BH2O-36 benchmark by @kuryla in #241
- Generalise density scatter plot by @joehart2001 in #324
- Add non_covalent_interactions docs by @kuryla in #278
- change id names to alwasy be the original model name instead of e.g. model+D3 by @joehart2001 in #323
- Add IONPI19 benchmark by @kuryla in #225
- RDB7 Benchmark by @kuryla in #263
- Add NCIA_D1200 benchmark by @kuryla in #227
- Add NCIA_HB300SPXx10 benchmark by @kuryla in #228
- Add BH9 benchmark by @kuryla in #242
- Add NCIA_HB375x10 benchmark by @kuryla in #229
- Add NCIA_R739x5 benchmark by @kuryla in #231
- Add NCIA_SH250x10 benchmark by @kuryla in #232
- Add NCIA_D442x10 benchmark by @kuryla in #226
- Add NCIA_IHB100x10 benchmark by @kuryla in #230
- Criegee22 Benchmark by @kuryla in #256
- CYCLO70 Benchmark by @kuryla in #252
- Lanthanides by @ilyes319 in #320
- Bump nbconvert from 7.16.6 to 7.17.0 by @dependabot[bot] in #357
- Bump cryptography from 46.0.3 to 46.0.5 by @dependabot[bot] in #359
- DOCS: LLM agent integration (getting started) by @stenczelt in #313
- Bump pillow from 12.1.0 to 12.1.1 by @dependabot[bot] in #361
- Add GSCDB138 by @kuryla in #346
- Add PLA15 benchmark by @joehart2001 in #69
- Update uv.lock by @ElliottKasoar in #365
- Add Orb omol model and update precision by @ElliottKasoar in #366
- Add summary default weights by @ElliottKasoar in #364
- Stack table col names by @joehart2001 in #371
- Deselect active cell and make tables non-editable by @ElliottKasoar in #367
- Set default charge and spin for all tests by @ElliottKasoar in #374
- add FAQs by @joehart2001 in #373
- Fix default weights for summary tables by @ElliottKasoar in #376
- add debounce, edit message and increase step size for weights and thre… by @joehart2001 in #377
- CPOSS209 molecular crystals benchmark by @mikolgawk in #351
New Contributors
- @ilyes319 made their first contribution in #320
- @stenczelt made their first contribution in #313
- @mikolgawk made their first contribution in #351
Full Changelog: v0.2.2...v0.3.0
v0.2.2
What's Changed
- zero-weight metrics to unblock table scores by @joehart2001 in #272
- Add docs for normalisation + weights by @joehart2001 in #277
- Update description and tidy docs by @ElliottKasoar in #279
- Bump wheel from 0.45.1 to 0.46.2 by @dependabot[bot] in #274
- Update uv.lock by @ElliottKasoar in #281
- Add upload/download progress by @ElliottKasoar in #282
- Remove coverage from pytest default by @ElliottKasoar in #280
- Fix S3 download via Python by @ElliottKasoar in #283
- notebook tutorial with calc and analysis by @joehart2001 in #276
Full Changelog: v0.2.1...v0.2.2
v0.2.1
What's Changed
- Add 'Score' to summary table headers by @ElliottKasoar in #184
- Add summary table tooltips by @ElliottKasoar in #187
- Fix summary table description tooltips by @ElliottKasoar in #188
- Add level of theory flags by @joehart2001 in #122
- Remove deepcopy from S24 by @ElliottKasoar in #195
- Update models list by @ElliottKasoar in #194
- Add slow mark and mark elasticity by @ElliottKasoar in #199
- Update docs subheading for elasticity by @ElliottKasoar in #201
- Fix level of theory labels by @ElliottKasoar in #200
- Label D3 in tables and add trained on D3 model parameter by @joehart2001 in #204
- Add D3 and high precision to S24 and OC157 by @ElliottKasoar in #208
- Fix S24 adsorbate count by @ElliottKasoar in #209
- Add diatomics benchmark by @joehart2001 in #143
- add separator between summary and tests by @joehart2001 in #220
- Add tutorial by @joehart2001 in #221
- Add PET-MAD model by @ElliottKasoar in #244
- Add PLF547 by @kuryla in #207
- Fix D3 correction for r2SCAN model by @ElliottKasoar in #247
- Bump virtualenv from 20.36.0 to 20.36.1 by @dependabot[bot] in #249
- Bump filelock from 3.20.2 to 3.20.3 by @dependabot[bot] in #250
- Bump azure-core from 1.37.0 to 1.38.0 by @dependabot[bot] in #251
- Bump pyasn1 from 0.6.1 to 0.6.2 by @dependabot[bot] in #258
- Fix order of structures for GMTKN55 by @ElliottKasoar in #261
- Update uv.lock by @ElliottKasoar in #262
- grey hash boxes for all levels of abstraction by @joehart2001 in #254
- Fix container mdanalysis installation by @ElliottKasoar in #266
New Contributors
- @kuryla made their first contribution in #207
- @dependabot[bot] made their first contribution in #249
Full Changelog: v0.1.1...v0.2.1
v0.1.1
What's Changed
- Fix citation license by @ElliottKasoar in #180
- make link more obvious by @joehart2001 in #179
- Merge weights and thresholds boxes by @joehart2001 in #178
- Simplify threshold labels to stop overcrowding by @joehart2001 in #182
- Update uv.lock by @ElliottKasoar in #183
Full Changelog: v0.1.0...v0.1.1
v0.1.0
What's Changed
- Add citation file by @ElliottKasoar in #13
- Add issue templates by @ElliottKasoar in #29
- add 3.13 in testing matrix by @alinelena in #40
- Add contributing guide by @ElliottKasoar in #30
- Update PR templates by @ElliottKasoar in #33
- Add initial examples by @ElliottKasoar in #1
- Rename codebase by @ElliottKasoar in #60
- Update license by @ElliottKasoar in #62
- Automatically build and publish docker images by @ElliottKasoar in #61
- Add category name and simplify test names by @ElliottKasoar in #57
- Update authors by @ElliottKasoar in #63
- Update docs by @ElliottKasoar in #64
- Allow coveralls to fail by @ElliottKasoar in #72
- Add periodic table adsorption by @ThomasWarford in #55
- Build arm image by @ElliottKasoar in #70
- Add link to online docs by @ElliottKasoar in #73
- Fix category table IDs by @ElliottKasoar in #74
- Open documentation links in new tab by @ElliottKasoar in #77
- add metric weights ability and implement for current benchmarks by @joehart2001 in #75
- Add CLI for calculations, analysis and app by @ElliottKasoar in #78
- Add missing models.yml file by @ElliottKasoar in #82
- New supramolecular benchmark: LNCI16 calc, analysis, app and docs by @joehart2001 in #47
- Add link to example new benchmarks in docs by @ElliottKasoar in #87
- Add score normalisation by @ElliottKasoar in #84
- Add missing LNCI16 docs link by @ElliottKasoar in #105
- Fix updating raw table data on weight changes by @ElliottKasoar in #107
- Update containers by @ElliottKasoar in #86
- Fix and normalise table colours by @ElliottKasoar in #113
- Add UMA by @ElliottKasoar in #114
- Add torch-dftd optional extra by @ElliottKasoar in #119
- Swap out deprecated UMA model by @ElliottKasoar in #120
- Update uv.lock by @ElliottKasoar in #124
- Update uv.lock by @ElliottKasoar in #125
- Add production application configuration by @ElliottKasoar in #126
- Fix isolated oxygen energy for UMA by @ElliottKasoar in #131
- Update README and documentation by @ElliottKasoar in #132
- Fix launching application by @ElliottKasoar in #129
- Add mattersim dependency by @ElliottKasoar in #127
- Add download and upload functionality by @ElliottKasoar in #130
- Add locality benchmark by @ElliottKasoar in #115
- Update uv.lock by @ElliottKasoar in #133
- Add extensivity benchmark by @ElliottKasoar in #117
- Add X23 benchmark by @ElliottKasoar in #118
- Fix data download for X23 by @ElliottKasoar in #138
- Fix incorrect import in docs by @ElliottKasoar in #142
- Add DMC-ICE13 benchmark by @ElliottKasoar in #141
- Add units to cols and thresholds by @joehart2001 in #112
- Update app title by @ElliottKasoar in #149
- Fix typo by @ElliottKasoar in #148
- Add GMTKN55 benchmark by @ElliottKasoar in #109
- Add S30L benchmark by @ElliottKasoar in #147
- Add Wiggle150 benchmark by @joehart2001 in #128
- Fix Wiggle150 data download by @ElliottKasoar in #156
- Remove ranking from all tables by @ElliottKasoar in #159
- Add footer with copyright, license, and link to GitHub by @joehart2001 in #153
- Add lattice constants benchmark by @ElliottKasoar in #157
- Update models list by @ElliottKasoar in #168
- Raise error for invalid calcs/analysis input by @ElliottKasoar in #167
- unit: null now gives [-] as the unit by @joehart2001 in #163
- Add elasticity benchmark by @joehart2001 in #151
- Update uv.lock by @ElliottKasoar in #175
- Fix OC157 units by @ElliottKasoar in #177
- Add release workflow and script by @ElliottKasoar in #176
New Contributors
- @alinelena made their first contribution in #40
- @ThomasWarford made their first contribution in #55
- @joehart2001 made their first contribution in #75
Full Changelog: v0.0.1...v0.1.0
v0.0.1
What's Changed
- Add initial documentation by @ElliottKasoar in #2
New Contributors
- @ElliottKasoar made their first contribution in #2
Full Changelog: https://github.com/ddmms/mlip-testing/commits/v0.0.1