diff --git a/CHANGELOG.md b/CHANGELOG.md index 7848d6b8842f9b197dfd51abc334a072b9ffd3dd..313b86a70314a8c4eb0dbb836a4a14385be86a8e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,19 @@ All notable changes to this project will be documented in this file. See [standard-version](https://github.com/conventional-changelog/standard-version) for commit guidelines. +## [2.0.0-beta.5](https://github.com/jag1g13/pycgtool/compare/v1.0.2...v2.0.0-beta.5) (2021-11-14) + + +### Features + +* add flag to get version number ([f3660f7](https://github.com/jag1g13/pycgtool/commit/f3660f7081b7265a39569338e693d32a1d4030ec)) + + +### Bug Fixes + +* catch updated exception from MDTraj 1.9.7 ([b1d1e6d](https://github.com/jag1g13/pycgtool/commit/b1d1e6db76a1ce5c9273f6cf0833440c337aa302)) +* skip NaNs in bond sample output ([ef5a977](https://github.com/jag1g13/pycgtool/commit/ef5a97750dde27d48f83dc0f8472b4cc88f645aa)) + ## [2.0.0-beta.4](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.3...v2.0.0-beta.4) (2021-10-09) @@ -11,6 +24,7 @@ All notable changes to this project will be documented in this file. See [standa * backup forcefield directories instead of overwrite ([19b4054](https://github.com/jag1g13/pycgtool/commit/19b40540b0254c47d7a70eef12c2200bb96a4b9d)) * backup frame and forcefield output files ([626cc3a](https://github.com/jag1g13/pycgtool/commit/626cc3a839a21699ac4c28eab55f385c6a199327)) * create output directory if it doesn't exist ([c4694e8](https://github.com/jag1g13/pycgtool/commit/c4694e811201c7538819757bc52ea21ecd9f196f)) +* **tests:** add missing mapping test file ([db0be76](https://github.com/jag1g13/pycgtool/commit/db0be763bab6f629706597da1cb43d4ce3ff0914)) * use correct reference coordinate for virtual bead calc ([a0a61f2](https://github.com/jag1g13/pycgtool/commit/a0a61f2dd2ae38d63b6de5a516f324865e93fe04)) ## [2.0.0-beta.3](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.2...v2.0.0-beta.3) (2021-08-14) @@ -21,3 +35,55 @@ All notable changes to this project will be documented in this file. See [standa * avoid bond calc and traj output when no atoms ([ba0e5ab](https://github.com/jag1g13/pycgtool/commit/ba0e5ab1339f1f2821a0edb08a5b7f661c9ac29f)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) * catch zero volume PDB box and warn ([61a5b80](https://github.com/jag1g13/pycgtool/commit/61a5b809e0cd4dffaf3e2e2bbe2ab74fcc0488aa)) * handle empty output frames correctly ([3d4b9ad](https://github.com/jag1g13/pycgtool/commit/3d4b9adccce32c95d4114c994133d3db6efd1556)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) + +## [2.0.0-beta.2](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.1...v2.0.0-beta.2) (2021-05-28) + + +### Bug Fixes + +* use absolute imports in entrypoint script ([1509247](https://github.com/jag1g13/pycgtool/commit/15092476496724e61a7c2f1367cdaa8ebe5fe0f2)) + +## [2.0.0-beta.1](https://github.com/jag1g13/pycgtool/compare/v2.0.0-alpha.5...v2.0.0-beta.1) (2021-05-10) + + +### Features + +* add initial trial for backmapping ([ab97010](https://github.com/jag1g13/pycgtool/commit/ab97010846815df7309b646d0bfe9f9e246890ba)) + + +### Bug Fixes + +* add missing changes to poetry lockfile ([3edf562](https://github.com/jag1g13/pycgtool/commit/3edf562f1dfb71599dc40d78e5b824c0c2417eca)) +* attempt fix to ci config ([4551eb5](https://github.com/jag1g13/pycgtool/commit/4551eb5c46d70c9dadbc1397150705a1bd726b82)) +* avoid warnings with unnecessary topology file ([717c227](https://github.com/jag1g13/pycgtool/commit/717c22723c4b5857f5e4a2bd7f956ecafb3258d3)) +* cast unitcell to float32 to avoid numpy warn ([a89d2ce](https://github.com/jag1g13/pycgtool/commit/a89d2cee5e789ad7c85f593f1a8b9d73ba1e50e6)) +* **ci:** remove unused numpy import ([bb27619](https://github.com/jag1g13/pycgtool/commit/bb276195d9f1f76668d3133607a49f07ce4a8de4)) +* fix count of frames in trajectory ([d02cd34](https://github.com/jag1g13/pycgtool/commit/d02cd3485cd474cf539a7e628dddfc4eaa953e51)) +* Move bond dump files to output directory ([1439235](https://github.com/jag1g13/pycgtool/commit/1439235f3a48da84af4b3fe064e1da9b39aa71e9)) +* python 3.10 this time - not 3.1 ([5143191](https://github.com/jag1g13/pycgtool/commit/51431910aeb8b70bef90aba82183d040282d6912)) +* remove 3.10 - it's not in the cache yet ([80a90e1](https://github.com/jag1g13/pycgtool/commit/80a90e1c62f245dab2f85e2533612c8b19a7c9d0)) +* replace reference to requirements.txt in CI ([3d1bd7f](https://github.com/jag1g13/pycgtool/commit/3d1bd7f5fde17b5c0300f70300cfa3b0f42cb3f1)) +* update tests to match refactoring in __main__ ([0dbce7d](https://github.com/jag1g13/pycgtool/commit/0dbce7d50e35fa1ffed959a40f7c9a2aa6dda873)) + +## [2.0.0-alpha.5](https://github.com/jag1g13/pycgtool/compare/v1.0.1...v2.0.0-alpha.5) (2020-09-23) + + +### Features + +* Add option for performance profiling ([cbd56ed](https://github.com/jag1g13/pycgtool/commit/cbd56ed8177e17bfc43284d4b09320fc24b8b939)) + + +### Bug Fixes + +* Account for MDTraj renaming in mol mappings ([6c7c07f](https://github.com/jag1g13/pycgtool/commit/6c7c07f748c5aabd21b3ba8997dfd9ae7d97f1b9)) +* Call CI tools from inside Poetry env ([60e3e9d](https://github.com/jag1g13/pycgtool/commit/60e3e9db94f61dfb33840bd17716d5e48499f5c9)) +* Distinguish between failure cases in traj cmp ([0ede47c](https://github.com/jag1g13/pycgtool/commit/0ede47c99d8667cae1ff38023c1a877b22ca0db7)) +* Drop support for Python 3.5 ([d50adb2](https://github.com/jag1g13/pycgtool/commit/d50adb2820b8519eaa3d77af95f4f45deb399e35)) +* Fix CI failing to find Flake8 ([4b8e375](https://github.com/jag1g13/pycgtool/commit/4b8e37563cd5f7ce8e4d3b0c55f0bf869f39c3b9)) +* Fix err in file comparison when diff lengths ([6994993](https://github.com/jag1g13/pycgtool/commit/69949934801986578e52a73e3da0e18dd546be2f)) +* Fix error when reading zero size box ([c44f621](https://github.com/jag1g13/pycgtool/commit/c44f62171a5d9b37b591736f3869e892e3d49a32)) +* Fix failing bond dump test ([8d7d06f](https://github.com/jag1g13/pycgtool/commit/8d7d06f9e90ca5cbceadc29630e8d8208829eff3)) +* Fix linting errors raised by pyflakes ([d275329](https://github.com/jag1g13/pycgtool/commit/d2753290f96181b1b4ed00d92a70cad244abd2a3)) +* Fix remaining test failures ([50ec715](https://github.com/jag1g13/pycgtool/commit/50ec7156e790a8ed475414c95196e5861027e006)) +* Replace time.clock with time.process_time ([d1f6981](https://github.com/jag1g13/pycgtool/commit/d1f69810475e2e3af4beb2652688c05d11b73a86)) +* Update Poetry lock file ([f08dd83](https://github.com/jag1g13/pycgtool/commit/f08dd839fde66c739e52920a1ca92d5b7ec2b135)) diff --git a/pyproject.toml b/pyproject.toml index fa3eb5c2fa09578cda37c0a03cac95df9e7339a3..cf3be77b7fb81533487f25f8a65fb2425cb3840f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-beta.4" +version = "2.0.0-beta.5" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham <j.graham@soton.ac.uk>"] license = "GPL-3.0-only"