| 9f05672 | patrickfuchs | 01 September 2021, 09:32:15 UTC | Bump version: 1.5.0 → 1.6.0 | 01 September 2021, 09:32:15 UTC |
| e17c165 | patrickfuchs | 01 September 2021, 09:23:59 UTC | Fix title level | 01 September 2021, 09:23:59 UTC |
| d58f1e4 | patrickfuchs | 01 September 2021, 09:22:57 UTC | Add section requirements and compatibility | 01 September 2021, 09:22:57 UTC |
| de629af | patrickfuchs | 31 August 2021, 15:32:55 UTC | Fix ref | 31 August 2021, 15:32:55 UTC |
| b78a8cb | patrickfuchs | 31 August 2021, 15:18:29 UTC | Fix ref | 31 August 2021, 15:18:29 UTC |
| 7498d44 | patrickfuchs | 31 August 2021, 15:17:15 UTC | Fix ref | 31 August 2021, 15:17:15 UTC |
| 118764c | patrickfuchs | 31 August 2021, 14:13:40 UTC | Update CHANGELOG.md | 31 August 2021, 14:13:40 UTC |
| 30d9a8d | Patrick Fuchs | 31 August 2021, 13:23:55 UTC | Merge pull request #154 from HubLot/api_docs Improve docstrings in buildh files | 31 August 2021, 13:23:55 UTC |
| 4aa0f4e | Hubert | 31 August 2021, 13:00:14 UTC | small typos in docstrings | 31 August 2021, 13:00:14 UTC |
| 2df1091 | Hubert | 30 August 2021, 14:51:34 UTC | Improve docstrings | 31 August 2021, 12:32:03 UTC |
| 87cc4fb | patrickfuchs | 31 August 2021, 09:39:27 UTC | Update warning message filtering to MDAnalysis 2.0 | 31 August 2021, 09:39:27 UTC |
| 7a81dfb | Patrick Fuchs | 31 August 2021, 08:59:56 UTC | Merge pull request #153 from HubLot/ci_MDA2.0 Simplify workflow file and add support of Python 3.9 | 31 August 2021, 08:59:56 UTC |
| ac30bb8 | patrickfuchs | 30 August 2021, 15:37:55 UTC | Update one ref + fix sentence | 30 August 2021, 15:37:55 UTC |
| 5294e91 | patrickfuchs | 30 August 2021, 15:34:12 UTC | Amend text as suggested in PR#149 | 30 August 2021, 15:34:12 UTC |
| ff12c63 | Hubert | 30 August 2021, 14:47:06 UTC | add support of Python 3.9 | 30 August 2021, 14:47:06 UTC |
| e67622a | Hubert | 30 August 2021, 14:25:27 UTC | Simplify workflow file and add Python 3.9 for CI | 30 August 2021, 14:38:05 UTC |
| 4dbe4a8 | patrickfuchs | 10 August 2021, 13:07:33 UTC | Fix menu & add credit to Durand's blog post | 10 August 2021, 13:07:33 UTC |
| 7441be9 | patrickfuchs | 10 August 2021, 12:32:18 UTC | Fix environment.yml for pip At the end of July, the format for installing requirements from a file has changed Source: https://stackoverflow.com/questions/68571543/using-a-pip-requirements-file-in-a-conda-yml-file-throws-attributeerror-fileno | 10 August 2021, 12:32:18 UTC |
| ac6303d | patrickfuchs | 09 August 2021, 15:52:59 UTC | Add tests for generated pdb and xtc with Hs | 09 August 2021, 15:52:59 UTC |
| d5a35c4 | patrickfuchs | 09 August 2021, 15:47:28 UTC | Fixing box dimensions and trajectory output with Hs | 09 August 2021, 15:47:28 UTC |
| f9a9581 | patrickfuchs | 06 August 2021, 09:44:02 UTC | Fix typos + update ref | 06 August 2021, 09:44:02 UTC |
| 0307870 | patrickfuchs | 06 August 2021, 09:12:37 UTC | Fix typo | 06 August 2021, 09:12:37 UTC |
| ad89bf3 | patrickfuchs | 06 August 2021, 08:50:18 UTC | Add a section building from source | 06 August 2021, 08:50:18 UTC |
| 1f59f1e | patrickfuchs | 10 July 2021, 13:04:58 UTC | Merge branch 'master' of github.com:patrickfuchs/buildH | 10 July 2021, 13:04:58 UTC |
| f48558b | patrickfuchs | 10 July 2021, 13:04:36 UTC | Fix invalid dois | 10 July 2021, 13:04:36 UTC |
| 609a377 | Patrick Fuchs | 07 July 2021, 17:40:04 UTC | Merge pull request #143 from patrickfuchs/update-paper-with-new-release Update release and archive IDs | 07 July 2021, 17:40:04 UTC |
| 5d58250 | Pierre Poulain | 07 July 2021, 17:22:27 UTC | Update release and archive IDs | 07 July 2021, 17:22:27 UTC |
| fe3345b | patrickfuchs | 07 July 2021, 16:06:08 UTC | Bump version: 1.4.0 → 1.5.0 | 07 July 2021, 16:06:08 UTC |
| 785fa82 | patrickfuchs | 07 July 2021, 15:58:54 UTC | Remove section on Numpy warnings | 07 July 2021, 15:58:54 UTC |
| 2a9d2e9 | patrickfuchs | 07 July 2021, 15:56:38 UTC | Repair broken link | 07 July 2021, 15:56:38 UTC |
| 007b2b4 | patrickfuchs | 07 July 2021, 15:50:59 UTC | Simplify sentence | 07 July 2021, 15:50:59 UTC |
| 0ad3d03 | patrickfuchs | 07 July 2021, 15:46:51 UTC | Update CHANGELOG + fix details in notebook | 07 July 2021, 15:46:51 UTC |
| 52a3ecd | patrickfuchs | 07 July 2021, 13:27:06 UTC | Rerun notebook | 07 July 2021, 13:27:06 UTC |
| ef13244 | patrickfuchs | 07 July 2021, 13:26:35 UTC | Rerun notebooks + correct minor details | 07 July 2021, 13:26:35 UTC |
| 1a2c740 | Patrick Fuchs | 07 July 2021, 12:40:36 UTC | Merge pull request #142 from HubLot/fix_xtc_writer Fix xtc writer | 07 July 2021, 12:40:36 UTC |
| 97490b9 | Patrick Fuchs | 07 July 2021, 12:29:52 UTC | Merge pull request #141 from patrickfuchs/fix-python-version-for-readthedocs Fix python version for readthedocs | 07 July 2021, 12:29:52 UTC |
| f92fef5 | Hubert | 07 July 2021, 10:15:12 UTC | add tests for XTC Writer & Update Changelog | 07 July 2021, 10:15:12 UTC |
| 90b6774 | Hubert | 07 July 2021, 09:07:20 UTC | Write box dimensions in the created XTC | 07 July 2021, 10:13:02 UTC |
| 5f0a28b | Hubert | 07 July 2021, 09:06:56 UTC | Fix duplicate write of the 1st frame in XTC | 07 July 2021, 09:06:56 UTC |
| 8503c73 | Pierre Poulain | 07 July 2021, 08:19:16 UTC | Clean readthedocs config files | 07 July 2021, 08:19:16 UTC |
| 567b7fe | Pierre Poulain | 07 July 2021, 07:51:09 UTC | Remove conda env activation | 07 July 2021, 07:51:09 UTC |
| 108ce8a | Pierre Poulain | 07 July 2021, 07:43:37 UTC | Remove Python version from CI matrix | 07 July 2021, 07:43:37 UTC |
| ac8052b | Pierre Poulain | 07 July 2021, 07:40:20 UTC | Output python version | 07 July 2021, 07:40:20 UTC |
| 8ea8189 | Pierre Poulain | 07 July 2021, 07:39:35 UTC | Lock Python version Fix #140 | 07 July 2021, 07:39:35 UTC |
| 92c293f | patrickfuchs | 06 July 2021, 15:20:08 UTC | Rerun notebooks | 06 July 2021, 15:20:08 UTC |
| beb13e4 | patrickfuchs | 06 July 2021, 15:19:22 UTC | Update supported lipids | 06 July 2021, 15:19:22 UTC |
| 358a3e3 | patrickfuchs | 06 July 2021, 14:22:54 UTC | Avoid the use of dt when dealing with a single pdb This avoids the following warning: /home/fuchs/software/miniconda3/envs/buildh/lib/python3.8/site-packages/MDAnalysis/coordinates/base.py:865: UserWarning: Reader has no dt information, set to 1.0 ps warnings.warn("Reader has no dt information, set to 1.0 ps") | 06 July 2021, 14:22:54 UTC |
| 74e2ccd | Patrick Fuchs | 06 July 2021, 13:20:18 UTC | Merge pull request #139 from patrickfuchs/add_DPPC_CHARMM36UA Add support for DPPC CHARMM36UA | 06 July 2021, 13:20:18 UTC |
| 464a090 | patrickfuchs | 06 July 2021, 13:18:37 UTC | Reorder cholesterol def file Fix #110 | 06 July 2021, 13:18:37 UTC |
| 4350d73 | patrickfuchs | 06 July 2021, 12:37:55 UTC | Merge branch 'add_DPPC_CHARMM36UA' of github.com:patrickfuchs/buildH into add_DPPC_CHARMM36UA | 06 July 2021, 12:37:55 UTC |
| f686256 | patrickfuchs | 06 July 2021, 12:37:36 UTC | Make generic names consistent with other DPPC lipids | 06 July 2021, 12:37:36 UTC |
| 7149288 | Patrick Fuchs | 06 July 2021, 11:25:17 UTC | Merge branch 'master' into add_DPPC_CHARMM36UA | 06 July 2021, 11:25:17 UTC |
| 9d1a592 | patrickfuchs | 06 July 2021, 11:21:43 UTC | Update doc | 06 July 2021, 11:21:43 UTC |
| 8f8bf83 | patrickfuchs | 06 July 2021, 11:21:18 UTC | Add resname DUPC for CHARMM36UA DPPC + Update CHANGELOG | 06 July 2021, 11:21:18 UTC |
| eae548e | patrickfuchs | 06 July 2021, 10:56:44 UTC | Add support for CHARMM36UA DPPC | 06 July 2021, 10:56:44 UTC |
| 6b5e48a | Patrick Fuchs | 06 July 2021, 10:23:48 UTC | Merge pull request #135 from HubLot/lipids_json add support for different lipids | 06 July 2021, 10:23:48 UTC |
| 5630751 | Hubert | 06 July 2021, 07:36:09 UTC | Fix forcefield name and update Changelog | 06 July 2021, 07:37:14 UTC |
| 4299a13 | Hubert | 05 July 2021, 13:42:48 UTC | add GROMOS 54A6L DPPC support | 06 July 2021, 07:36:40 UTC |
| 05da6c3 | Hubert | 05 July 2021, 12:51:40 UTC | add support for GROMOS-CPK POPS | 06 July 2021, 07:36:40 UTC |
| 35f3e1a | Hubert | 01 July 2021, 12:35:47 UTC | add Berger DPPC support | 06 July 2021, 07:36:40 UTC |
| 966be4e | Hubert | 01 July 2021, 12:12:23 UTC | add support for different lipids: - Berger DOPC - Berger POPS - GROMOS-CPK POPC | 06 July 2021, 07:36:40 UTC |
| 5e36896 | Patrick Fuchs | 06 July 2021, 07:32:43 UTC | Merge pull request #138 from patrickfuchs/limit-python-version Limit python version | 06 July 2021, 07:32:43 UTC |
| 59aa784 | Pierre Poulain | 05 July 2021, 13:36:09 UTC | Fix Python version interval | 05 July 2021, 13:36:09 UTC |
| 935d194 | Pierre Poulain | 05 July 2021, 13:27:38 UTC | Update README with Python versions | 05 July 2021, 13:27:38 UTC |
| 6bbe696 | Pierre Poulain | 05 July 2021, 13:25:55 UTC | Limit Python version >= 3.6 <= 3.8 For MDAnalysis compatibility Fix #137 | 05 July 2021, 13:25:55 UTC |
| b48c04d | Patrick Fuchs | 05 July 2021, 10:20:18 UTC | Merge pull request #136 from HubLot/fix_warning_dt add dt information on the output trajectory | 05 July 2021, 10:20:18 UTC |
| 53d49d5 | Hubert | 05 July 2021, 10:09:26 UTC | add dt information on the output trajectory | 05 July 2021, 10:09:26 UTC |
| 8c38658 | Patrick Fuchs | 30 June 2021, 15:41:40 UTC | Merge pull request #130 from patrickfuchs/update-doc-with-version-option Update doc and notebooks with -v option | 30 June 2021, 15:41:40 UTC |
| 90d85aa | Patrick Fuchs | 30 June 2021, 14:48:48 UTC | Merge pull request #132 from patrickfuchs/add-command-line-prompt Add CLI prompt | 30 June 2021, 14:48:48 UTC |
| 32a934c | Pierre Poulain | 30 June 2021, 11:17:02 UTC | Replace $ signs | 30 June 2021, 11:17:02 UTC |
| c0a7387 | Patrick Fuchs | 30 June 2021, 10:23:22 UTC | Merge pull request #129 from patrickfuchs/automate-archiving-in-SWH Archive repository to Software Heritage | 30 June 2021, 10:23:22 UTC |
| 4f7566b | Patrick Fuchs | 30 June 2021, 10:17:46 UTC | Merge pull request #133 from patrickfuchs/add-archive-references Add references to archives | 30 June 2021, 10:17:46 UTC |
| 6b3b5c2 | Pierre Poulain | 28 June 2021, 09:33:55 UTC | Archive repository to Software Heritage On release only. Fix #128 | 30 June 2021, 08:14:12 UTC |
| 3e9802d | Pierre Poulain | 29 June 2021, 20:47:02 UTC | Remove $ sign | 29 June 2021, 20:47:02 UTC |
| 7dc409e | Pierre Poulain | 28 June 2021, 19:47:47 UTC | Add references to archives | 28 June 2021, 19:47:47 UTC |
| cb0ba5e | Pierre Poulain | 28 June 2021, 19:38:42 UTC | Add CLI prompt | 28 June 2021, 19:38:42 UTC |
| d72496f | patrickfuchs | 28 June 2021, 16:51:41 UTC | Fix comma | 28 June 2021, 16:51:41 UTC |
| 5e3f624 | patrickfuchs | 28 June 2021, 16:38:57 UTC | Fix a few refs + amend paper | 28 June 2021, 16:38:57 UTC |
| 82ac499 | Patrick Fuchs | 28 June 2021, 14:27:54 UTC | Merge pull request #131 from HubLot/fix_doc_ci add pandoc installation | 28 June 2021, 14:27:54 UTC |
| a4f163d | Hubert | 28 June 2021, 12:29:24 UTC | add pandoc installation | 28 June 2021, 12:51:12 UTC |
| 141ca4e | Pierre Poulain | 28 June 2021, 11:10:37 UTC | Update doc and notebooks with -v option | 28 June 2021, 11:10:37 UTC |
| 9ce337f | patrickfuchs | 25 June 2021, 07:30:00 UTC | Update Bioconda link | 25 June 2021, 07:30:00 UTC |
| 82c4458 | patrickfuchs | 24 June 2021, 09:38:41 UTC | Update a couple of links | 24 June 2021, 09:38:41 UTC |
| 4b3f0a1 | patrickfuchs | 23 June 2021, 20:39:19 UTC | Bump version: 1.3.1 → 1.4.0 | 23 June 2021, 20:39:19 UTC |
| da75386 | patrickfuchs | 23 June 2021, 20:32:58 UTC | Update CHANGELOG | 23 June 2021, 20:32:58 UTC |
| a0b3cd6 | patrickfuchs | 23 June 2021, 13:05:10 UTC | Remove duplications Add ref to NMRlipids IVb and Databank Rephrase a couple of sentences | 23 June 2021, 13:05:10 UTC |
| b86d8b3 | Patrick Fuchs | 23 June 2021, 10:03:38 UTC | Merge pull request #122 from patrickfuchs/publish-to-pypi-with-ci Create GitHub action to build and publish package on PyPI | 23 June 2021, 10:03:38 UTC |
| 5d1f557 | Patrick Fuchs | 23 June 2021, 10:03:16 UTC | Merge pull request #124 from patrickfuchs/add-community-guidelines Add community guidelines | 23 June 2021, 10:03:16 UTC |
| 3b92ee2 | Pierre Poulain | 22 June 2021, 17:41:47 UTC | Update contact e-mail | 22 June 2021, 17:41:47 UTC |
| b7b7ac5 | Patrick Fuchs | 22 June 2021, 16:54:09 UTC | Merge pull request #123 from patrickfuchs/edit-paper Edit paper text / fix some typos | 22 June 2021, 16:54:09 UTC |
| a80aca8 | Patrick Fuchs | 22 June 2021, 16:50:07 UTC | Merge pull request #121 from HubLot/issue_86 Handle warnings | 22 June 2021, 16:50:07 UTC |
| c2d6c8b | Pierre Poulain | 21 June 2021, 07:36:32 UTC | Remove redundant python | 21 June 2021, 07:36:32 UTC |
| 891d53e | Pierre Poulain | 20 June 2021, 21:27:14 UTC | Add community guidelines Fix #116 | 20 June 2021, 21:27:14 UTC |
| 2e64f9f | Pierre Poulain | 20 June 2021, 21:01:25 UTC | Edit text / fix some typos | 20 June 2021, 21:01:25 UTC |
| 75a2749 | Pierre Poulain | 18 June 2021, 16:22:25 UTC | Fix text | 18 June 2021, 16:22:25 UTC |
| 6fe88b7 | Pierre Poulain | 18 June 2021, 16:15:56 UTC | Create GitHub action to build and publish package on PyPI Fix #92 | 18 June 2021, 16:15:56 UTC |
| 9d728f9 | Patrick Fuchs | 18 June 2021, 09:31:35 UTC | Merge pull request #120 from patrickfuchs/add-version-option Add version option in command line | 18 June 2021, 09:31:35 UTC |
| 438ea3e | Hubert | 18 June 2021, 08:04:07 UTC | Handle warnings fix issue #86 | 18 June 2021, 08:04:07 UTC |
| 6b991c1 | patrickfuchs | 17 June 2021, 15:38:16 UTC | Remove comp_JMelcrProg folder Since we have in the doc a documented validation (https://buildh.readthedocs.io/en/latest/CHARMM36_POPC_validation/validation.html) + a Zenodo archive (https://doi.org/10.5281/zenodo.4715962) we no longer need this folder | 17 June 2021, 15:38:16 UTC |
| d4bd9ca | Pierre Poulain | 17 June 2021, 15:36:26 UTC | Import version directly from root module | 17 June 2021, 15:36:26 UTC |
