1.2.0

What's Changed

• Toy example of PPFT training by @sarahnlewis in #134
• Check input sequence validity by @josejimenezluna in #130
• Various documentation and error message updates by @franknoe @josejimenezluna @sarahnlewis
• Default model changed by @josejimenezluna in #136
• Updates to the DPM solver by @YuuuXie in #148 and #151
• Use KDTree instead of mdtraj.compute_contacts in _filter_unphysical_traj_masks to mitigate MemoryError and improve performance by @ahmedselim2017 in #158
• Support extra_residue_embeds by @sarahnlewis in #174
• By default, use system time for random seed, not zero by @sarahnlewis in #180

New Contributors

• @ahmedselim2017 made their first contribution in #160

Full Changelog: v.0.1.12...v.1.2.0

1.1.0

What's Changed

• chore: remove hpacker citation from README.md by @josejimenezluna in #119
• chore: check for supported model names by @josejimenezluna in #126
• chore: Add instructions how to use the foundry endpoint by @ryotatomioka in #124
• chore: make sure input sequence is valid by @josejimenezluna in #130
• feat: PPFT training by @sarahnlewis in #134
• Update MODEL_CARD.md by @ryotatomioka in #125

Full Changelog: v.0.1.12...v.1.1.0

1.0.0pre

v.1.0.0pre

Merge branch 'main' into jjimenezluna/release1

0.1.12

What's Changed

• fix: don't require ensurepip by @ryotatomioka in #120

Full Changelog: v.0.1.11...v.0.1.12

0.1.11

What's Changed

• Increase --maxkb in pre-commit-config by @josejimenezluna in #110
• feat: add afdb cluster definitions by @oabdin in #109
• Update README.md by @franknoe in #112
• add hpacker reference to readme by @thempel in #115
• fix: colabfold install by @josejimenezluna in #116
• Revert "chore: tie colabfold dir to the python executable (#104)" by @ryotatomioka in #118

New Contributors

• @oabdin made their first contribution in #109

Full Changelog: v.0.1.10...v.0.1.11

0.1.10

What's Changed

• fix: avoid globally enabling stackprinter by @ryotatomioka in #108
• fix: remove debug slice by @thempel in #107

Full Changelog: v.0.1.9...v.0.1.10

0.1.9

What's Changed

• chore: tie colabfold dir to the python executable by @josejimenezluna in #104
• Setting N=50 as default in DPMsolver by @franknoe in #105
• bump version to 0.1.9 by @josejimenezluna in #106

Full Changelog: v.0.1.8...v.0.1.9

v.0.1.8

What's Changed

• fix: reconstructed sidechains saved in current dir by @josejimenezluna in #82
• minor chore: add progress bar while sampling by @josejimenezluna in #84
• Update README.md by @josejimenezluna in #88
• feat: Pass sys.executable to setup.sh to prevent installation issue by @ryotatomioka in #91
• fix: smarter CONDA_PREFIX resolution during hpacker install by @josejimenezluna in #93
• chore: add cache_so3_dir to sample.main by @josejimenezluna in #98
• chore(deps): bump torch from ==2.4.0 to >=2.6.0, bump bioemu version to 0.1.8 by @dependabot in #101
• fix: more reliable MD relaxation & free MD by @thempel in #100

New Contributors

• @dependabot made their first contribution in #101

Full Changelog: v0.1.6...v.0.1.8

v0.1.7

What's Changed

• fix: reconstructed sidechains saved in current dir by @josejimenezluna in #82
• minor chore: add progress bar while sampling by @josejimenezluna in #84
• Update README.md by @josejimenezluna in #88
• feat: Pass sys.executable to setup.sh to prevent installation issue by @ryotatomioka in #91
• fix: smarter CONDA_PREFIX resolution during hpacker install by @josejimenezluna in #93

Full Changelog: v0.1.6...v.0.1.7

0.1.6

What's Changed

• chore: refactor HPACKER_PYTHONBIN by @josejimenezluna in #79
• Use venv instead of conda for colabfold installation by @ryotatomioka in #77
• fix: MD relaxation with multiple samples by @josejimenezluna in #81

Full Changelog: v0.1.5...v0.1.6