Commit Graph

Select branches

Hide Pull Requests

227-codecov

bump-intel-mac

coverage

fix-prefixes

fix-tests

main

no-py310-macos

no-symlink

no-unsupported-toolkit

phosaa10-prefix

pin-ambertools22

refactor-gaff-generator

remove-openeye-ci

skip-water-models

temporarily-no-gaff

update-license

#1

#100

#101

#109

#117

#119

#120

#121

#122

#123

#124

#127

#128

#131

#133

#145

#146

#148

#149

#151

#153

#155

#156

#158

#159

#160

#166

#167

#168

#169

#171

#173

#177

#179

#180

#182

#184

#189

#191

#192

#194

#195

#196

#197

#198

#199

#201

#202

#208

#212

#213

#217

#218

#219

#220

#223

#225

#226

#227

#229

#230

#231

#232

#234

#235

#236

#237

#238

#239

#240

#242

#243

#244

#246

#248

#250

#253

#26

#262

#264

#265

#266

#268

#27

#270

#271

#273

#274

#277

#287

#288

#289

#290

#292

#293

#294

#300

#305

#306

#307

#309

#313

#314

#315

#318

#319

#320

#321

#322

#323

#324

#329

#332

#333

#334

#340

#342

#344

#345

#348

#349

#35

#351

#353

#355

#356

#358

#359

#361

#362

#366

#367

#368

#37

#370

#371

#374

#375

#385

#386

#388

#389

#39

#390

#391

#392

#394

#397

#398

#40

#400

#401

#402

#403

#407

#408

#41

#414

#417

#418

#419

#42

#420

#423

#425

#427

#43

#430

#431

#432

#433

#435

#436

#437

#437

#438

#439

#48

#49

#51

#52

#53

#54

#58

#59

#61

#62

#63

#64

#66

#67

#68

#72

#78

#79

#81

#82

#83

#90

#91

#93

#94

#95

#96

#97

0.1.0

0.10.0

0.11.0

0.11.1

0.11.2

0.12.0

0.13.0

0.14.0

0.14.1

0.14.2

0.15.0

0.15.1

0.16.0

0.2.0

0.3.0

0.4.0

0.6.0

0.6.1

0.7.0

0.7.1

0.7.2

0.7.3

0.7.4

0.8.0

0.9.0

Mono Color

• cbcfbcf631 Update CI badge for GitHub Actions John Chodera 2021-01-23 12:57:43 -08:00
• cddca96921 Merge pull request #148 from SimonBoothroyd/github-actions John Chodera 2021-01-23 12:54:18 -08:00
• 620543f1bd Migrate the CI to GHA. SimonBoothroyd 2021-01-23 11:03:59 +00:00
• 18f1b57c3e Replace encrypted license file update-license John Chodera 2021-01-22 21:49:26 -08:00
• 5e7bf2131a Merge pull request #145 from SimonBoothroyd/openff-toolkit John Chodera 2021-01-21 07:52:23 -08:00
• 7c0e2a0e96 Migrate to the conda-forge openff-toolkit package. SimonBoothroyd 2021-01-21 09:44:19 +00:00
• 2b568663a8 Merge pull request #117 from peastman/drude John Chodera 2020-09-01 13:35:30 -07:00
• da19cfa9bf Merge branch 'master' into drude peastman 2020-09-01 11:01:37 -07:00
• 98031e1b81 Merge pull request #133 from openmm/fix-readme John Chodera 2020-08-22 16:17:05 -07:00
• 4047b2dea4 Change OpenMM patching info to reflect that OpenMM 7.4.2 supports SMIRNOFF impropers John Chodera 2020-08-22 16:15:31 -07:00
• 9df20b595e Merge pull request #128 from openmm/update-readme 0.8.0 John Chodera 2020-07-21 22:08:54 -07:00
• 2118de75c5 Update README John Chodera 2020-07-21 17:36:44 -07:00
• 1ac495ab8e Use new openforcefield 0.7.1 API for finding force fields John Chodera 2020-07-21 17:31:28 -07:00
• 33422effbb Update README with openff info John Chodera 2020-07-21 15:58:31 -07:00
• 10bfed93e8 Merge pull request #127 from openmm/unclear-docstrings John Chodera 2020-07-17 08:23:43 -07:00
• e7b7f2761f Update changelog John Chodera 2020-07-17 08:23:17 -07:00
• daccf2b281 Update system_generators.py Hannah Bruce Macdonald 2020-07-17 11:28:37 +01:00
• 771223fe57 Merge pull request #123 from openmm/fix-off-charges 0.7.4 John Chodera 2020-06-24 09:27:52 -07:00
• 5e57c14597 Fix release notes in README John Chodera 2020-06-24 09:26:05 -07:00
• 930a430549 Merge pull request #122 from openmm/fix-off-charges John Chodera 2020-06-24 09:22:43 -07:00
• e2b698f735 Fix test John Chodera 2020-06-23 18:26:25 -07:00
• 6d3401e6df Merge pull request #121 from openmm/fix-off-charges John Chodera 2020-06-23 18:10:03 -07:00
• 3ee5655816 Update changelog John Chodera 2020-06-23 18:09:26 -07:00
• a6670a1d15 Fix test failing with openforcefield < 0.7.0 John Chodera 2020-06-23 18:09:16 -07:00
• 654e2f36f8 Fix tests John Chodera 2020-06-23 17:42:25 -07:00
• 5506300145 Fix handling of Molecule.total_charge John Chodera 2020-06-23 17:29:44 -07:00
• 2f830696c2 Fix tests John Chodera 2020-06-23 17:21:44 -07:00
• 0dbba06f13 Add compatibility with openforcefield 0.7.0 John Chodera 2020-06-23 17:01:25 -07:00
• 32a6deacbe Merge pull request #120 from openmm/find-installed-openff 0.7.3 John Chodera 2020-06-15 20:16:43 -07:00
• de63cbaa34 Update README with changelog John Chodera 2020-06-15 18:47:28 -07:00
• da951a99c4 Auto-detect installed SMIRNOFF force fields John Chodera 2020-06-15 18:32:55 -07:00
• 32f891396d Merge pull request #119 from j-wags/handle_none_partial_charges John Chodera 2020-06-15 17:58:26 -07:00
• 8b6e5c9b3d added ability to handle 'None' partial charges on OFFMols j-wags 2020-06-15 17:49:28 -07:00
• 67743f51c8 Added 2019 CHARMM Drude force field peastman 2020-06-05 08:54:57 -07:00
• ab5f16f4f0 Merge pull request #109 from openmm/add-kwargs-exception 0.7.2 John Chodera 2020-05-19 19:56:27 -07:00
• f8fef7c9d0 Update README John Chodera 2020-05-19 19:04:36 -07:00
• 873dfa66b9 Fix logic limiting molecules in tests John Chodera 2020-05-19 19:01:02 -07:00
• 3756537567 Reduce tests for CI John Chodera 2020-05-19 18:56:37 -07:00
• 38c001349f Update README to indicate we now check forcefield_kwargs for nonbondedMethod John Chodera 2020-05-19 18:56:03 -07:00
• a7590ba664 Speed up tests John Chodera 2020-05-19 17:09:08 -07:00
• bc7e11ce4b Make logging messages a bit more useful John Chodera 2020-05-19 16:38:01 -07:00
• 01b22ee45e Limit number of molecules for testing John Chodera 2020-05-19 15:27:45 -07:00
• 43ed56bcb5 Fix ValueError John Chodera 2020-05-19 14:19:46 -07:00
• c8d4ca7508 Fix missing import John Chodera 2020-05-19 13:18:14 -07:00
• 3075ee4e31 Clean up logger output John Chodera 2020-05-18 12:19:58 -07:00
• bf5c462ffd Limit tests to three molecules for speed John Chodera 2020-05-18 10:55:53 -07:00
• 96251477da Update tests to produce less info and eliminate timing test John Chodera 2020-05-18 09:23:07 -07:00
• b37d611f4d Limit number of molecules tested John Chodera 2020-05-17 19:06:02 -07:00
• 1ab7b0dd34 Merge branch 'add-kwargs-exception' of github.com:openmm/openmmforcefields into add-kwargs-exception John Chodera 2020-05-17 17:33:16 -07:00
• d3430010b7 Update to use openmm 7.4.2 rc in build John Chodera 2020-05-17 17:32:53 -07:00
• 0e02ae8173 Fix miniconda paths John Chodera 2020-05-17 17:30:59 -07:00
• 2055257363 accidentally deleted line Hannah Bruce Macdonald 2020-04-12 20:47:50 +01:00
• e7f0934312 miniconda MD_5 thing following https://github.com/MolSSI/cookiecutter-cms/pull/104 Hannah Bruce Macdonald 2020-04-12 20:41:14 +01:00
• febf0dc0dc Raise an Exception if SystemGenerator forcefield_kwargs is fed nonbondedForce, rather than populating separate periodic or nonperiodic variants John Chodera 2020-04-07 18:59:09 -07:00
• e019eb8daa Re-activate SystemGenerator tests John Chodera 2020-04-07 18:58:49 -07:00
• bd2f809c9f Merge pull request #101 from openmm/adding-systems John Chodera 2020-04-07 10:45:31 -07:00
• 5bae89c499 Merge branch 'master' into adding-systems Hannah Bruce Macdonald 2020-04-07 17:43:29 +01:00
• 454188ef0d adding missing line for chain end in CDK2 Hannah Bruce Macdonald 2020-02-24 09:56:10 -05:00
• ca2b319ef8 adding CDK input files Hannah Bruce Macdonald 2020-02-11 14:43:28 -05:00
• 452db5197e Adding protein.phosaa10.xml with protein- prefix. Still issues: see Issue #99 phosaa10-prefix Hannah Bruce Macdonald 2020-02-07 14:32:39 -05:00
• 04efd68ee1 Merge pull request #97 from openmm/fix-readme fix-prefixes John Chodera 2020-02-02 22:03:54 -08:00
• fddd894541 Update badges and conda install instructions in README John Chodera 2020-02-03 01:02:45 -05:00
• c0b25ff68d adding Tyk2 input Hannah Bruce Macdonald 2020-02-02 15:59:19 -05:00
• fc7cd3c321 adding p38a input files Hannah Bruce Macdonald 2020-02-02 15:57:53 -05:00
• afe84e6250 adding input files for Bace system Hannah Bruce Macdonald 2020-02-02 14:41:50 -05:00
• 2dbfec778d Merge pull request #95 from openmm/fix-gaff 0.7.1 John Chodera 2020-01-24 20:58:10 -05:00
• 17dd56d1e4 Fix a bug in caching John Chodera 2020-01-24 18:27:27 -05:00
• 7d200aca86 Minor bugfixes John Chodera 2020-01-24 10:01:28 -05:00
• 16f8e16f58 Fix tests John Chodera 2020-01-24 08:18:38 -05:00
• fef0f86851 Merge pull request #96 from hannahbrucemacdonald/fix-gaff John Chodera 2020-01-24 00:44:57 -05:00
• be6bfbb375 changing tests to reflect current systems available Hannah Bruce Macdonald 2020-01-23 16:16:53 -05:00
• 4b7f5ed99d Updating changelog Hannah Bruce Macdonald 2020-01-23 16:15:29 -05:00
• 5db6a45208 updating input files Hannah Bruce Macdonald 2020-01-23 16:14:28 -05:00
• b70464a194 replacing test systems Hannah Bruce Macdonald 2020-01-23 16:12:20 -05:00
• e5ed019344 Fix GAFF AM1-BCC charging failures John Chodera 2020-01-22 17:55:21 -05:00
• 11a9ed2edf Merge pull request #94 from openmm/user-charges 0.7.0 John Chodera 2020-01-14 22:46:01 -07:00
• 1c020eba0f Fix bug in SystemGenerator default periodic and nonperiodic kwargs John Chodera 2020-01-14 22:34:30 -07:00
• 6177908a43 Fix arguments to charging John Chodera 2020-01-13 11:20:34 -07:00
• d66eb390d8 Change check for zero charges to check if charges are _close_ instead of identically zero John Chodera 2020-01-13 08:42:29 -07:00
• a26a47f753 Fix charge tests John Chodera 2020-01-12 22:32:36 -07:00
• 84434c15ae Add draft implementation of user-specified charges John Chodera 2020-01-12 18:32:19 -08:00
• 0d25c2bf99 Merge pull request #93 from openmm/periodic-topology 0.6.1 John Chodera 2020-01-12 17:48:18 -08:00
• 7ed48564fc Change SystemGenerator API to use nonperiodic_forcefield_kwargs and periodic_forcefield_kwargs John Chodera 2020-01-12 17:31:16 -08:00
• de2c83d361 Add tests for periodicity-dependent nonbondedMethod John Chodera 2020-01-12 17:19:34 -08:00
• 34647ee77a Update README John Chodera 2020-01-12 16:15:50 -08:00
• b15791ddcf Modify SystemGenerator API to allow periodic and non-periodic nonbonded methods to be specified separately. John Chodera 2020-01-12 16:13:10 -08:00
• a37fdcc3a8 Merge pull request #91 from openmm/org-migration John Chodera 2020-01-11 15:46:51 -08:00
• 8144baf030 Convert print to logger.info John Chodera 2020-01-11 15:26:46 -08:00
• c72a50da79 Merge pull request #90 from openmm/org-migration John Chodera 2020-01-11 15:25:20 -08:00
• 00bc212565 Update README John Chodera 2020-01-11 15:24:43 -08:00
• dabc637a53 Add SystemGenerator.SMALL_MOLECULE_FORCEFIELDS John Chodera 2020-01-11 15:23:55 -08:00
• b5a7ab205a Fix README John Chodera 2020-01-11 14:49:01 -08:00
• ae2e40ec43 Merge pull request #83 from choderalab/fix-tests John Chodera 2020-01-08 23:24:38 -05:00
• 25ad77b930 openforcefield-1.0.0 -> openff-1.0.0 John Chodera 2020-01-08 23:23:43 -05:00
• b1a07ba274 Fix gaff test John Chodera 2020-01-08 16:26:21 -05:00
• 53fd649049 Fix GAFFTemplateGenerator.gaff_version John Chodera 2020-01-08 14:38:32 -05:00
• 5b1c73f17e Fix GAFFTemplateGenerator test John Chodera 2020-01-07 21:03:01 -05:00
• e7bde29963 Fix bug in SystemGenerator John Chodera 2020-01-07 21:00:13 -05:00
• 3f0a6deed2 Fix typo in README John Chodera 2020-01-07 18:09:56 -05:00
• 892c498ad6 Fix typo in README John Chodera 2020-01-07 18:09:15 -05:00