diff --git a/atomate/__init__.py b/atomate/__init__.py index edf9d4852..6da5296f2 100644 --- a/atomate/__init__.py +++ b/atomate/__init__.py @@ -1 +1 @@ -__version__ = "0.4.4" \ No newline at end of file +__version__ = "0.4.5" \ No newline at end of file diff --git a/docs/atomate.common.firetasks.rst b/docs/atomate.common.firetasks.rst index 4b6f57385..e5a57e246 100644 --- a/docs/atomate.common.firetasks.rst +++ b/docs/atomate.common.firetasks.rst @@ -27,6 +27,14 @@ atomate.common.firetasks.parse_outputs module :undoc-members: :show-inheritance: +atomate.common.firetasks.run_calc module +---------------------------------------- + +.. automodule:: atomate.common.firetasks.run_calc + :members: + :undoc-members: + :show-inheritance: + Module contents --------------- diff --git a/docs/atomate.common.firetasks.tests.rst b/docs/atomate.common.firetasks.tests.rst index 49eed4c94..78a79fa7a 100644 --- a/docs/atomate.common.firetasks.tests.rst +++ b/docs/atomate.common.firetasks.tests.rst @@ -12,6 +12,14 @@ atomate.common.firetasks.tests.test_glue_tasks module :undoc-members: :show-inheritance: +atomate.common.firetasks.tests.test_parse_outputs module +-------------------------------------------------------- + +.. automodule:: atomate.common.firetasks.tests.test_parse_outputs + :members: + :undoc-members: + :show-inheritance: + Module contents --------------- diff --git a/docs/atomate.vasp.builders.rst b/docs/atomate.vasp.builders.rst index 2c4e7f37b..087d6212d 100644 --- a/docs/atomate.vasp.builders.rst +++ b/docs/atomate.vasp.builders.rst @@ -44,6 +44,14 @@ atomate.vasp.builders.fix_tasks module :undoc-members: :show-inheritance: +atomate.vasp.builders.materials_descriptor module +------------------------------------------------- + +.. automodule:: atomate.vasp.builders.materials_descriptor + :members: + :undoc-members: + :show-inheritance: + atomate.vasp.builders.materials_ehull module -------------------------------------------- diff --git a/docs/atomate.vasp.firetasks.rst b/docs/atomate.vasp.firetasks.rst index 8aa1a6627..c36c3fd77 100644 --- a/docs/atomate.vasp.firetasks.rst +++ b/docs/atomate.vasp.firetasks.rst @@ -1,6 +1,13 @@ atomate.vasp.firetasks package ============================== +Subpackages +----------- + +.. toctree:: + + atomate.vasp.firetasks.tests + Submodules ---------- diff --git a/docs/atomate.vasp.firetasks.tests.rst b/docs/atomate.vasp.firetasks.tests.rst new file mode 100644 index 000000000..4f1699dd5 --- /dev/null +++ b/docs/atomate.vasp.firetasks.tests.rst @@ -0,0 +1,30 @@ +atomate.vasp.firetasks.tests package +==================================== + +Submodules +---------- + +atomate.vasp.firetasks.tests.test_copy module +--------------------------------------------- + +.. automodule:: atomate.vasp.firetasks.tests.test_copy + :members: + :undoc-members: + :show-inheritance: + +atomate.vasp.firetasks.tests.test_write_vasp module +--------------------------------------------------- + +.. automodule:: atomate.vasp.firetasks.tests.test_write_vasp + :members: + :undoc-members: + :show-inheritance: + + +Module contents +--------------- + +.. automodule:: atomate.vasp.firetasks.tests + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/atomate.vasp.tests.rst b/docs/atomate.vasp.tests.rst index 11149ea96..44f0c60d8 100644 --- a/docs/atomate.vasp.tests.rst +++ b/docs/atomate.vasp.tests.rst @@ -4,14 +4,6 @@ atomate.vasp.tests package Submodules ---------- -atomate.vasp.tests.test_copy module ------------------------------------ - -.. automodule:: atomate.vasp.tests.test_copy - :members: - :undoc-members: - :show-inheritance: - atomate.vasp.tests.test_drones module ------------------------------------- @@ -36,22 +28,6 @@ atomate.vasp.tests.test_vasp_powerups module :undoc-members: :show-inheritance: -atomate.vasp.tests.test_vasp_workflows module ---------------------------------------------- - -.. automodule:: atomate.vasp.tests.test_vasp_workflows - :members: - :undoc-members: - :show-inheritance: - -atomate.vasp.tests.test_write_vasp module ------------------------------------------ - -.. automodule:: atomate.vasp.tests.test_write_vasp - :members: - :undoc-members: - :show-inheritance: - Module contents --------------- diff --git a/docs/atomate.vasp.workflows.tests.rst b/docs/atomate.vasp.workflows.tests.rst index 744f7249a..407d88b8b 100644 --- a/docs/atomate.vasp.workflows.tests.rst +++ b/docs/atomate.vasp.workflows.tests.rst @@ -36,6 +36,14 @@ atomate.vasp.workflows.tests.test_raman_workflow module :undoc-members: :show-inheritance: +atomate.vasp.workflows.tests.test_vasp_workflows module +------------------------------------------------------- + +.. automodule:: atomate.vasp.workflows.tests.test_vasp_workflows + :members: + :undoc-members: + :show-inheritance: + Module contents --------------- diff --git a/docs/changelog.rst b/docs/changelog.rst index d03ca92c2..5e08fdc5d 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -2,6 +2,15 @@ atomate Changelog ==================== +**v0.4.5** + +* *extensive* code review, code cleanup, and improved code docs - with some minor name refactoring +* new builders: dielectric, structureanalysis (currently gives dimensionality of structure) +* rewrite powerups as in-place with cleaner syntax +* improved installation tutorial (B. Bocklund) +* improve/fix/reorganize some unit tests +* bug fixes (A. Jain, H. Tang, K. Mathew, B. Bocklund) + **v0.4.4** * NEB workflow (H. Tang) diff --git a/setup.py b/setup.py index 45d29e5a4..0d4795c08 100644 --- a/setup.py +++ b/setup.py @@ -9,7 +9,7 @@ if __name__ == "__main__": setup( name='atomate', - version='0.4.4', + version='0.4.5', description='atomate has implementations of FireWorks workflows for ' 'Materials Science', long_description=open(os.path.join(module_dir, 'README.rst')).read(),