diff --git a/atomate/__init__.py b/atomate/__init__.py index b432ec76f..003a06849 100644 --- a/atomate/__init__.py +++ b/atomate/__init__.py @@ -1,3 +1,3 @@ -__version__ = '0.4.1' +__version__ = '0.4.2' from atomate.utils.utils import get_wf_from_spec_dict diff --git a/docs/changelog.rst b/docs/changelog.rst index d993da000..f50b9df3f 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -2,14 +2,25 @@ atomate Changelog ==================== +**v0.4.2** + +.. caution:: The ``tags_fws`` powerup now has different default parameters! + +* updates to piezo workflow (S. Dwaraknath) +* formation energy to Ehull builder (A. Faghaninia) +* tag_fws is more general (A. Faghaninia) +* updates for PMG naming schemes for vars (A. Jain) +* boltztrap runs can add tags (A. Faghaninia) +* can filter which tasks are used in materials builder (A. Faghaninia, A. Jain) + **v0.4.1** * more fixes for elastic workflow (J. Montoya) * more validation for VASP runs (A. Faghaninia) * more flexible ObjectId insertion (A. Faghaninia) -* misc doc updates +* misc doc updates (A. Jain) **v0.4** -* rename of "MatMethods" to atomate(!) +* rename of "MatMethods" to atomate(!) (A. Jain) * bulk modulus workflow and equation of state (K. Matthew) * add features to Gibbs workflows (K. Matthew) * elastic workflow updates (J. Montoya, K. Matthew) @@ -35,17 +46,17 @@ atomate Changelog * Fixes to elastic workflow (J. Montoya) * Minor refactoring (K. Mathew) * Minor MD workflow updates (M. Aykol) -* Fix builder for HSE gap and add chemsys -* WF metadata powerup +* Fix builder for HSE gap and add chemsys (A. Jain) +* WF metadata powerup (A. Jain) * Minor bug fixes and misc. improvements (K. Mathew, J. Montoya, A. Faghaninia) **v0.2** -* BoltzTraP transport workflows +* BoltzTraP transport workflows (A. Jain) * major builder improvements (merge multiple collections, progressbar, config, more...) -* use FrozenJobErrorHandler by default -* add basic configuration overrides for preset workflows -* misc improvements and bugfixes +* use FrozenJobErrorHandler by default (A. Jain) +* add basic configuration overrides for preset workflows (A. Jain) +* misc improvements and bugfixes (A. Jain, K. Mathew) * py3 compatibility fixes (K. Mathew) **v0.1** @@ -53,7 +64,7 @@ atomate Changelog * add some builders * elastic + piezo workflows (J. Montoya + S. Dwaraknath) * minor doc improvements (A. Faghaninia) -* misc code improvements and bug fixes, plus upgrades for new pymatgen +* misc code improvements and bug fixes, plus upgrades for new pymatgen (A. Jain) **v0.0.3** diff --git a/setup.py b/setup.py index 10c386bae..41dbec859 100644 --- a/setup.py +++ b/setup.py @@ -9,7 +9,7 @@ if __name__ == "__main__": setup( name='atomate', - version='0.4.1', + version='0.4.2', description='atomate has implementations of FireWorks workflows for ' 'Materials Science', long_description=open(os.path.join(module_dir, 'README.rst')).read(),