diff --git a/devtools/conda/meta.yaml b/devtools/conda/meta.yaml index 09d796f7..0c914db6 100644 --- a/devtools/conda/meta.yaml +++ b/devtools/conda/meta.yaml @@ -24,7 +24,7 @@ requirements: - networkx - rdkit - ambertools - - openff-toolkit==0.10.0 + - openff-toolkit==0.10.1 about: home: https://github.com/martimunicoy/peleffy diff --git a/devtools/envs/standard.yaml b/devtools/envs/standard.yaml index b2dfbe61..9b8f465a 100644 --- a/devtools/envs/standard.yaml +++ b/devtools/envs/standard.yaml @@ -13,4 +13,4 @@ dependencies: - ipython - ambertools - rdkit - - openff-toolkit==0.10.0 + - openff-toolkit==0.10.1 diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst index c11fb3fa..bf49771a 100644 --- a/docs/releasehistory.rst +++ b/docs/releasehistory.rst @@ -15,17 +15,20 @@ This is a minor release of peleffy that adds a new module to generate alchemical New features """""""""""" +- `PR #154 `_: Introduces Alchemizer module to generate hybrid topologies - `PR #155 `_: Adds support for PELE's AMBER with a new Impact template +- `PR #162 `_: Upgrade to openff-toolkit 0.10.1 Bugfixes """""""" -- `PR #158 `_: Fix minor bug when using the --chain flag and introduces checks for the input PDB in the peleffy.main module. -- `PR #159 `_: Fix issues with long atom numbers and heteromolecules extraction. +- `PR #158 `_: Fix minor bug when using the --chain flag and introduces checks for the input PDB in the peleffy.main module +- `PR #159 `_: Fix issues with long atom numbers and heteromolecules extraction Tests added """"""""""" +- `PR #154 `_: Adds a collection of tests for Alchemizer module - `PR #155 `_: Extends the tests for utils module and introduces new tests for the new AMBER-compatible Impact template -- `PR #158 `_: Extends the tests for the new checks in the peleffy.main module. +- `PR #158 `_: Extends the tests for the new checks in the peleffy.main module 1.3.4 - OpenFF-2.0 Support diff --git a/setup.py b/setup.py index 553bd540..5948259d 100644 --- a/setup.py +++ b/setup.py @@ -34,14 +34,15 @@ def find_package_data(data_root, package_root): + 'a Python package that builds PELE-compatible force ' + 'field templates.', classifiers=[ - "Development Status :: 1 - Planning", + "Development Status :: 5 - Production/Stable", "Natural Language :: English", "Environment :: Console", "Intended Audience :: Science/Research", "Topic :: Utilities", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 3", - "Operating System :: Unix" + "Operating System :: Unix", + "Operating System :: MacOS" ], version=versioneer.get_version(), cmdclass=versioneer.get_cmdclass(),