diff --git a/atomate/__init__.py b/atomate/__init__.py index 83915b3d6..8e671304a 100644 --- a/atomate/__init__.py +++ b/atomate/__init__.py @@ -1,3 +1,3 @@ -__version__ = '0.4.3' +__version__ = '0.4.4' from atomate.utils.utils import get_wf_from_spec_dict diff --git a/docs/atomate.tools.rst b/docs/atomate.tools.rst index dc23df1dc..10a66af2f 100644 --- a/docs/atomate.tools.rst +++ b/docs/atomate.tools.rst @@ -7,7 +7,6 @@ Subpackages .. toctree:: atomate.tools.post_process - atomate.tools.tests Submodules ---------- diff --git a/docs/atomate.vasp.firetasks.rst b/docs/atomate.vasp.firetasks.rst index 9ec995d81..8aa1a6627 100644 --- a/docs/atomate.vasp.firetasks.rst +++ b/docs/atomate.vasp.firetasks.rst @@ -12,6 +12,14 @@ atomate.vasp.firetasks.glue_tasks module :undoc-members: :show-inheritance: +atomate.vasp.firetasks.neb_tasks module +--------------------------------------- + +.. automodule:: atomate.vasp.firetasks.neb_tasks + :members: + :undoc-members: + :show-inheritance: + atomate.vasp.firetasks.parse_outputs module ------------------------------------------- diff --git a/docs/atomate.vasp.workflows.base.rst b/docs/atomate.vasp.workflows.base.rst index d2cd8a521..48b840da2 100644 --- a/docs/atomate.vasp.workflows.base.rst +++ b/docs/atomate.vasp.workflows.base.rst @@ -4,6 +4,14 @@ atomate.vasp.workflows.base package Submodules ---------- +atomate.vasp.workflows.base.adsorption module +--------------------------------------------- + +.. automodule:: atomate.vasp.workflows.base.adsorption + :members: + :undoc-members: + :show-inheritance: + atomate.vasp.workflows.base.bulk_modulus module ----------------------------------------------- @@ -44,6 +52,14 @@ atomate.vasp.workflows.base.gibbs module :undoc-members: :show-inheritance: +atomate.vasp.workflows.base.neb module +-------------------------------------- + +.. automodule:: atomate.vasp.workflows.base.neb + :members: + :undoc-members: + :show-inheritance: + atomate.vasp.workflows.base.raman module ---------------------------------------- diff --git a/docs/changelog.rst b/docs/changelog.rst index 431750feb..d03ca92c2 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -2,6 +2,13 @@ atomate Changelog ==================== +**v0.4.4** + +* NEB workflow (H. Tang) +* adsorption workflow (J. Montoya) +* improvements to Gibbs workflow (K. Mathew) +* misc bugfixes, improvements (A. Faghaninia, A. Jain) + **v0.4.3** * Add Gibbs energy w/volume (K. Mathew) diff --git a/docs/contributors.rst b/docs/contributors.rst index 979ef3815..1bbd51f71 100644 --- a/docs/contributors.rst +++ b/docs/contributors.rst @@ -6,9 +6,9 @@ atomate development is led by the Hacking Materials research group led by Anubha Major contributions are provided by: -* Alireza Faghaninia in the Hacking Materials group. * Kiran Mathew, Shyam Dwaraknath, Joey Montoya, and Murat Aykol through the research group of Prof. Kristin Persson at UC Berkeley. -* The Materials Virtual Lab research group of Prof. Shyue Ping Ong at UC San Diego. +* Hanmei Tang, Prof. Shyue Ping Ong, and the Materials Virtual Lab research group at UC San Diego. +* Alireza Faghaninia in the Hacking Materials group. Minor contributions are provided by: diff --git a/setup.py b/setup.py index b76347f17..b239ee2df 100644 --- a/setup.py +++ b/setup.py @@ -9,7 +9,7 @@ if __name__ == "__main__": setup( name='atomate', - version='0.4.3', + version='0.4.4', description='atomate has implementations of FireWorks workflows for ' 'Materials Science', long_description=open(os.path.join(module_dir, 'README.rst')).read(),