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github.com/westpa/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
https://github.com/westpa/westpa
* squashing w_multi_west bugs.
* update tests for w_multi_west and removing unused code.
*...
37a4ceff38270f40e8ab564f43a796b70476291f authored about 1 year ago by Jeremy M. G. Leung <[email protected]>Bumps [conda-incubator/setup-miniconda](https://github.com/conda-incubator/setup-miniconda) from...
9d61d81c68b2909067537efa987c6322732b6830 authored about 1 year ago by dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
updates:
- [github.com/psf/black-pre-commit-mirror: 23.10.1 → 23.11.0](https://github.com/psf/b...
* fix gh actions badge
* fix broken link in hamsm documentation
d592b8a9273588d32e752e11240e2c8a17f939f7 authored about 1 year ago by Jeremy M. G. Leung <[email protected]>47007737256600ae008802d16de72f8f3f5251ce authored about 1 year ago by Jeremy M. G. Leung <[email protected]>
updates:
- [github.com/psf/black-pre-commit-mirror: 23.10.0 → 23.10.1](https://github.com/psf/b...
updates:
- [github.com/psf/black-pre-commit-mirror: 23.9.1 → 23.10.0](https://github.com/psf/bla...
ef5fbd3e0aeb4d08160fc56ee39cca6ba75e3217 authored about 1 year ago by jml230 <[email protected]>
* Add bin_log functionality
c753f091195a8c0506713e1c82e80b2b0d7a2f75 authored about 1 year ago by Jeremy M. G. Leung <[email protected]>c1e65e829b8b77decd52aff5e4006982904ee59b authored about 1 year ago by Jeremy M. G. Leung <[email protected]>
* include py3.12 in testing (but not building)
2a65299ed933b713735263695f3ce005e8a0faba authored about 1 year ago by Jeremy M. G. Leung <[email protected]>* Bump pypa/cibuildwheel from 2.15.0 to 2.16.1 (#346)
Bumps [pypa/cibuildwheel](https://githu...
b606f6ba10a79d59a6d5c8824a562c6d97642bbc authored about 1 year ago by Jeremy M. G. Leung <[email protected]>
updates:
- [github.com/pre-commit/pre-commit-hooks: v4.4.0 → v4.5.0](https://github.com/pre-com...
* make pyproject.toml version pinning more readable
* pin pytables to < 3.9 for python <= 3.8...
b3f24c7ef15939a6bd60670f3b7b6909e829d5cc authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* pin cython to certain versions for <py3.9
* looser pinning at cython<3.0.3
da46c0ba702145431a063fe3a22e6d3918316ebe authored over 1 year ago by Jeremy M. G. Leung <[email protected]>848b6f153f849a67eb39e15989ec63dd52370560 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
Bumps [actions/checkout](https://github.com/actions/checkout) from 3 to 4.
- [Release notes](ht...
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.15.0 to 2.16.1.
- [Relea...
Pushing Develop changes into westpa2
2a5f0ae7c2674f0f35503fb3296019dc0139092e authored over 1 year ago by Jeremy M. G. Leung <[email protected]>c980ced6a73da8a8d7766efa45c84293b24f97a9 authored over 1 year ago by Jeremy Leung <[email protected]>
e0eaf23927c5630572dfae9b4f53fbefcc81578c authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
* [pre-commit.ci] pre-commit autoupdate
updates:
- [github.com/psf/black: 23.7.0 → 23.9.1](h...
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.14.1 to 2.15.0.
- [Relea...
6ee11e2e96a5a405085eeab08c0095c6a424a9a9 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
62a8b5cf6f274787c8f1c57c71d2a18804982f02 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
Pushing recent `develop` changes to `westpa2`
85ed1c54159d639d2fcb9e23c45f93743bfed2e0 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* pre-commit autoupdate
* [pre-commit.ci] auto fixes from pre-commit.com hooks
for more in...
661ee1aae1429434f26a0fc8e4d27a9acf50432c authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* added a while block for mab_manager and binless_manager to wait for istates_futures
* add i...
2a4f1b49fe3cf2f31fe6095e0993e2c3299bdd0e authored over 1 year ago by Jeremy M. G. Leung <[email protected]>Update westpa2 branch with newest changes
88e2fea6caaf2cc10da2255c54802d35ad0f4644 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>d3e7bcd823a570b713071c8e9c1b416d89dd4d1c authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
* add in pytest-rerunfailures and remove nose
* test on macOS too!
* reverse github action...
5fd4bd067096eb0b60f2cc081378efa8748b52eb authored over 1 year ago by Jeremy M. G. Leung <[email protected]>be3030b806f1068ae8d45f299baf30d27ac56f17 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>
v2022.05 release
e022c31147cf74334878926977dfc28a6dbf3bfc authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* add py3.11 to wheel building
55ca4c3e71e0543b6b46da7ca9bc1091ca35ed02 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>Prep for v2022.05 release
3fcfe0fdbe210f66050b9d46650a6903d37bf442 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* force smallest allowed weight to 1e-320 instead of 1e-323
* 1e-310 threshold instead. Rough...
c29fa49a8f2d513092da1b5ccdfb42046bf4c624 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* update gh-actions tests to run weekly
* update verify dev-env to py3.11
* tests update t...
b063659fbe1912eab23e9298460d89c1fb178911 authored over 1 year ago by Jeremy M. G. Leung <[email protected]>* force cython < 3 for now
* bug fix... apparently it's an import order thing
ffafa881877a85a34e70aa9eb0bc5e781705388e authored over 1 year ago by Jeremy M. G. Leung <[email protected]>Merging develop changes into westpa2
99eb614ce548431e364565ca4be50e04d8f1e9d1 authored over 1 year ago by Jeremy Leung <[email protected]>* allow npy_loader to load pickled npy files
* added loader tests
* lint for test_loaders
...
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.13.0 to 2.13.1.
- [Relea...
* -W option for w_truncate
* lint
* w_truncate test update
bce54a0dfe4b0dc456e3c3818172589b91a2a529 authored over 1 year ago by Jeremy Leung <[email protected]>* rc fixes
* minor fix
---------
Co-authored-by: She Zhang <shz620@DESKTOP-CIELO>
02aeae71dc71ea0ff266e022cc2c74ae3790214b authored over 1 year ago by She Zhang <[email protected]>
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.12.3 to 2.13.0.
- [Relea...
Pushing CI build fixes to westpa2
e4b9fe539666a3b333ca8805a9ac65793ed9dc6c authored over 1 year ago by Jeremy Leung <[email protected]>* fix CI-build workflow
d80dbe2e29a86d905e32c7ce68e4074fb381c55d authored over 1 year ago by Jeremy Leung <[email protected]>
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.12.1 to 2.12.3.
- [Relea...
Pushing develop changes to westpa2
056d496bde668535db658d43d0b7dfd09c0fcff4 authored over 1 year ago by Jeremy Leung <[email protected]>* fix ibstates option to account for mismatch dtype
* turn into basis_auxref into empty bytes...
7db544b144cea367746bdaaf4fd9d654e58e0ad2 authored over 1 year ago by Jeremy Leung <[email protected]>
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.12.0 to 2.12.1.
- [Relea...
Co-authored-by: She Zhang <shz620@DESKTOP-CIELO>
937720364e1fcc4d718b1520bd624f001e7d6836 authored almost 2 years ago by She Zhang <[email protected]>* bug fix in the MAB scheme code
* changed the default value from False to 0 in MAB code
-...
2ba4322757f726cbbe13afea83ae5bf61183cdca authored almost 2 years ago by She Zhang <[email protected]>Co-authored-by: She Zhang <[email protected]>
b6dbc7e892c1e1909b5736086eab3c14b49c9591 authored almost 2 years ago by She Zhang <[email protected]>Push develop to westpa2 (versioneer version update)
c5ee2fcdb8b82ee3cbfd2894065a375157a6ba75 authored almost 2 years ago by Jeremy Leung <[email protected]>* update versioneer to v0.28
* remove redundant get_versions
9f479e6afa11923419460a21e287bd990630086a authored almost 2 years ago by Jeremy Leung <[email protected]>Bump pypa/cibuildwheel from 2.11.4 to 2.12.0 (#297)
eb17443761488f0fd3a337e3d206703ad0927709 authored almost 2 years ago by Jeremy Leung <[email protected]>
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.11.4 to 2.12.0.
- [Relea...
Merging develop changes to westpa2
3e1353c999d4f0717b0192135a872499764e3c8c authored almost 2 years ago by Jeremy Leung <[email protected]>199b0311d3ae43b6663ac29bd0d2c6cf9d8cd952 authored almost 2 years ago by Jeremy Leung <[email protected]>
fixes #115
61e862be5f2d335b0e53a75252efec56ab774a4d authored almost 2 years ago by Jeremy Leung <[email protected]>* change to mambaforge for CI tests
* test on py3.11 but don't build wheels yet due to MDTraj
f2040217f83c4c524642806c980d12e77e8f70bd authored almost 2 years ago by Jeremy Leung <[email protected]>6a7ff038eae6989d764be3b34c3ea1a27ecfe939 authored almost 2 years ago by Jeremy Leung <[email protected]>
* Adding tarfile member sanitization to extractall()
* lint
* Create codeql.yml
* move ...
846483dda30de723eefae5f5639de4db04882173 authored about 2 years ago by Jeremy Leung <[email protected]>
Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.11.2 to 2.11.4.
- [Relea...
* remove licensing info in w_multi_west
* initial working that saves the ibstates if and only...
5263bc205b563007636d77d9e249568a7cb9dc6f authored about 2 years ago by Jeremy Leung <[email protected]>Merging develop into westpa2
e586db6321aa2d4a76aec2fe9acbd932ba9e1f46 authored about 2 years ago by Jeremy Leung <[email protected]>PR to fix merge conflict issues (#282).
503edbc84673ce373273ce35c8c7255461f4fc16 authored about 2 years ago by Jeremy Leung <[email protected]>2bffe96de029e6b0fdabfa5fc415467f2ddc5cc3 authored about 2 years ago by jml230 <[email protected]>
* Bump pypa/cibuildwheel from 2.11.1 to 2.11.2
Bumps [pypa/cibuildwheel](https://github.com/p...
e306d831a881093d918d086c8c708371115c17c2 authored about 2 years ago by Jeremy Leung <[email protected]>* update codecov to v2
* Documentation Fix (#257)
* update logo and some little config fix...
20ed02d595bacd90bb119c57fab655084ad2f248 authored about 2 years ago by Jeremy Leung <[email protected]>Resolving develop/westpa2 merge conflict
63713f6500354c2c062de705e3eaed3530ea3be5 authored about 2 years ago by Jeremy Leung <[email protected]>b5e053efb625403fcbc9b35f05012ccf44dd5646 authored about 2 years ago by Jeremy Leung <[email protected]>
bef76f65759daf2d18712b478da9599672f6ad07 authored about 2 years ago by Jeremy Leung <[email protected]>
Resolving merge conflicts between westpa2 and develop branches.
3551c520188ccaac1c7f6e2f4a5d712e3e433388 authored about 2 years ago by Jeremy Leung <[email protected]>baa3a2fbaec36115cf797bfa4d4331d954337ae2 authored about 2 years ago by Jeremy Leung <[email protected]>
b199477df534eb8019a1de90ac06f58d6e2b9d5f authored about 2 years ago by Jeremy Leung <[email protected]>
* update test.yaml actions versions
* new GH Actions workflow for making wheels and publishin...
6dbce311e16fa66ada1744e1814f5753adc42a73 authored about 2 years ago by Jeremy Leung <[email protected]>* add square brackets around nw.weights in sim_manager line 700
* add longer timeout to zmq t...
38ac5e73279cc092bb4ea83ceee8a323bbdccf38 authored about 2 years ago by Jeremy Leung <[email protected]>bcce34d0a83c3680d855855f01f4c867374f8788 authored over 2 years ago by Jeremy Leung <[email protected]>
* deprecate w_fluxanl
* make it clear that target state uses entire bin in w_init
* change...
781f6e4c5fcf02ffa0d917e6f2603a5a33e65e8b authored over 2 years ago by Jeremy Leung <[email protected]>* update codecov to v2
* Documentation Fix (#257)
* update logo and some little config fix...
79fa3a6510ebeb53cc1762d109a38d0efd8a53a1 authored over 2 years ago by Jeremy Leung <[email protected]>Co-authored-by: Lillian Chong <[email protected]>
4e437a5a86379ce4335e155f17cef3e023e8c440 authored over 2 years ago by Jeremy Leung <[email protected]>* update versioneer to 0.23 to work with PEP660
* lint
9afd380e60b63d1fd255abda03a97f124fcf29ac authored over 2 years ago by Jeremy Leung <[email protected]>012363855daaf55311841cad6c216ffe8b9695a4 authored over 2 years ago by Jeremy Leung <[email protected]>
* w_assign fix for newest pyyaml version load() function deprecation
* changed yaml.safe_load...
7d7d080c163f2e3ea2a2fd799ca31205973706fd authored over 2 years ago by Darian Yang <[email protected]>* update codecov to v2
* Documentation Fix (#257)
* update logo and some little config fix...
87f8d20a979a49fca8db249ecfa98b717c095a18 authored over 2 years ago by Jeremy Leung <[email protected]>* new implementation of thresholds
* moved threshold checks to their own functions
* initi...
38cf2ddf58b92ca83ea44980a78cbe5b4d9db3ac authored over 2 years ago by Jeremy Leung <[email protected]>* fixes for mab split and mab_log reporting
* removed dependence on splitting for mab_log
...
d379cf9a1a84c2b7a3f35cc3a260e0521608b874 authored over 2 years ago by Anthony Bogetti <[email protected]>* Set 'istate_status_names' and 'istate_type_names' class attributes.
* Add 'ISTATE_xxxx_' pr...
c99c5addd53921cfb944f3fe0cf16d92887f24ea authored over 2 years ago by Jeff Thompson <[email protected]>* update logo and some little config fixes
* trim down white space in logo
* trim wiki_images
cb00e8203f85c71c3c03982204d5e911f4de73bd authored over 2 years ago by Jeremy Leung <[email protected]>a5669801d3742d0540145cdfd4f6cac1e175ff52 authored over 2 years ago by Jeremy Leung <[email protected]>
d71f7d71ab215f03f671eed451f316ec0f778af0 authored over 2 years ago by Jeremy Leung <[email protected]>
* readthedocs title page fix
* modify readme so it's clear what is recommended
* add in WE...
27bd1e5789af7075e0d86128bb578851d0325f36 authored over 2 years ago by Jeremy Leung <[email protected]>* added mab_log option
* mab.py lint
* refine mab_log to output only at end of iteration
...
92280977ed0e6d19aa90c0da9d6c0f4a5bb79b18 authored over 2 years ago by Jeremy Leung <[email protected]>
* initial try to fix bin reporting
* fixed init bin reporting and mab bin reporting
* move...
c60917789ed3fd8d5cd3346b718528c2f8f2562e authored over 2 years ago by Anthony Bogetti <[email protected]>* change it so processes will run with 'fork' on macs
* Added commentary on multiprocessing s...
0576a50fe3d0a54aa705a8889e54bc965653faed authored over 2 years ago by Jeremy Leung <[email protected]>Co-authored-by: Anthony Bogetti <[email protected]>
1323c517649d7de9777f0b9dd010934f0d8b7cec authored over 2 years ago by Anthony Bogetti <[email protected]>* added logging details to binless manager and driver
* update to west file version 9 and fix...
92629aeb8557ec7ba140cab28890de39d8db2c5e authored over 2 years ago by Jeremy Leung <[email protected]>* port of w_pdist custom weights
Co-authored-by: ASinanSaglam <[email protected]>
* f...
747daeeeaa096437493a369780743a331e1740f1 authored over 2 years ago by Jeremy Leung <[email protected]>