Skip to content

Commit 2c0b2fa

Browse files
computroncomputron
committed
Update to v0.7.9
1 parent 532ebdb commit 2c0b2fa

File tree

75 files changed

+2192
-212
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

75 files changed

+2192
-212
lines changed

‎atomate/__init__.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
__version__ = "0.7.8"
1+
__version__ = "0.7.9"

‎docs/_sources/atomate.qchem.firetasks.rst.txt‎

Lines changed: 24 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -11,6 +11,30 @@ Subpackages
1111
Submodules
1212
----------
1313

14+
atomate.qchem.firetasks.geo\_transformations module
15+
---------------------------------------------------
16+
17+
.. automodule:: atomate.qchem.firetasks.geo_transformations
18+
:members:
19+
:undoc-members:
20+
:show-inheritance:
21+
22+
atomate.qchem.firetasks.parse\_outputs module
23+
---------------------------------------------
24+
25+
.. automodule:: atomate.qchem.firetasks.parse_outputs
26+
:members:
27+
:undoc-members:
28+
:show-inheritance:
29+
30+
atomate.qchem.firetasks.run\_calc module
31+
----------------------------------------
32+
33+
.. automodule:: atomate.qchem.firetasks.run_calc
34+
:members:
35+
:undoc-members:
36+
:show-inheritance:
37+
1438
atomate.qchem.firetasks.write\_inputs module
1539
--------------------------------------------
1640

‎docs/_sources/atomate.qchem.firetasks.tests.rst.txt‎

Lines changed: 16 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,22 @@ atomate.qchem.firetasks.tests package
44
Submodules
55
----------
66

7+
atomate.qchem.firetasks.tests.test\_geo\_transformations module
8+
---------------------------------------------------------------
9+
10+
.. automodule:: atomate.qchem.firetasks.tests.test_geo_transformations
11+
:members:
12+
:undoc-members:
13+
:show-inheritance:
14+
15+
atomate.qchem.firetasks.tests.test\_run\_calc module
16+
----------------------------------------------------
17+
18+
.. automodule:: atomate.qchem.firetasks.tests.test_run_calc
19+
:members:
20+
:undoc-members:
21+
:show-inheritance:
22+
723
atomate.qchem.firetasks.tests.test\_write\_inputs module
824
--------------------------------------------------------
925

‎docs/_sources/atomate.qchem.fireworks.rst.txt‎

Lines changed: 22 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,22 @@
1+
atomate.qchem.fireworks package
2+
===============================
3+
4+
Submodules
5+
----------
6+
7+
atomate.qchem.fireworks.core module
8+
-----------------------------------
9+
10+
.. automodule:: atomate.qchem.fireworks.core
11+
:members:
12+
:undoc-members:
13+
:show-inheritance:
14+
15+
16+
Module contents
17+
---------------
18+
19+
.. automodule:: atomate.qchem.fireworks
20+
:members:
21+
:undoc-members:
22+
:show-inheritance:

‎docs/_sources/atomate.qchem.rst.txt‎

Lines changed: 30 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -7,6 +7,36 @@ Subpackages
77
.. toctree::
88

99
atomate.qchem.firetasks
10+
atomate.qchem.fireworks
11+
atomate.qchem.workflows
12+
13+
Submodules
14+
----------
15+
16+
atomate.qchem.database module
17+
-----------------------------
18+
19+
.. automodule:: atomate.qchem.database
20+
:members:
21+
:undoc-members:
22+
:show-inheritance:
23+
24+
atomate.qchem.drones module
25+
---------------------------
26+
27+
.. automodule:: atomate.qchem.drones
28+
:members:
29+
:undoc-members:
30+
:show-inheritance:
31+
32+
atomate.qchem.powerups module
33+
-----------------------------
34+
35+
.. automodule:: atomate.qchem.powerups
36+
:members:
37+
:undoc-members:
38+
:show-inheritance:
39+
1040

1141
Module contents
1242
---------------

‎docs/_sources/atomate.qchem.workflows.base.rst.txt‎

Lines changed: 30 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,30 @@
1+
atomate.qchem.workflows.base package
2+
====================================
3+
4+
Submodules
5+
----------
6+
7+
atomate.qchem.workflows.base.double\_FF\_opt module
8+
---------------------------------------------------
9+
10+
.. automodule:: atomate.qchem.workflows.base.double_FF_opt
11+
:members:
12+
:undoc-members:
13+
:show-inheritance:
14+
15+
atomate.qchem.workflows.base.torsion\_potential module
16+
------------------------------------------------------
17+
18+
.. automodule:: atomate.qchem.workflows.base.torsion_potential
19+
:members:
20+
:undoc-members:
21+
:show-inheritance:
22+
23+
24+
Module contents
25+
---------------
26+
27+
.. automodule:: atomate.qchem.workflows.base
28+
:members:
29+
:undoc-members:
30+
:show-inheritance:

‎docs/_sources/atomate.qchem.workflows.rst.txt‎

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,18 @@
1+
atomate.qchem.workflows package
2+
===============================
3+
4+
Subpackages
5+
-----------
6+
7+
.. toctree::
8+
9+
atomate.qchem.workflows.base
10+
atomate.qchem.workflows.tests
11+
12+
Module contents
13+
---------------
14+
15+
.. automodule:: atomate.qchem.workflows
16+
:members:
17+
:undoc-members:
18+
:show-inheritance:

‎docs/_sources/atomate.qchem.workflows.tests.rst.txt‎

Lines changed: 38 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,38 @@
1+
atomate.qchem.workflows.tests package
2+
=====================================
3+
4+
Submodules
5+
----------
6+
7+
atomate.qchem.workflows.tests.test\_double\_FF\_opt module
8+
----------------------------------------------------------
9+
10+
.. automodule:: atomate.qchem.workflows.tests.test_double_FF_opt
11+
:members:
12+
:undoc-members:
13+
:show-inheritance:
14+
15+
atomate.qchem.workflows.tests.test\_parse\_pass\_write module
16+
-------------------------------------------------------------
17+
18+
.. automodule:: atomate.qchem.workflows.tests.test_parse_pass_write
19+
:members:
20+
:undoc-members:
21+
:show-inheritance:
22+
23+
atomate.qchem.workflows.tests.test\_torsion\_potential module
24+
-------------------------------------------------------------
25+
26+
.. automodule:: atomate.qchem.workflows.tests.test_torsion_potential
27+
:members:
28+
:undoc-members:
29+
:show-inheritance:
30+
31+
32+
Module contents
33+
---------------
34+
35+
.. automodule:: atomate.qchem.workflows.tests
36+
:members:
37+
:undoc-members:
38+
:show-inheritance:

‎docs/_sources/changelog.rst.txt‎

Lines changed: 6 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -2,6 +2,12 @@
22
atomate Changelog
33
=================
44

5+
**v0.7.9**
6+
7+
* Overhaul and update of QChem in atomate (B. Wood, S. Blau)
8+
* Fix integration tests (A. Dunn)
9+
* Stop officially supporting Py2
10+
511
**v0.7.8**
612

713
* some QChem tasks and workflows (B. Wood)

‎docs/_sources/contributors.rst.txt‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,10 +6,10 @@ atomate development is led by the Hacking Materials research group led by Anubha
66

77
Contributions are provided by:
88

9-
* Kiran Mathew, Shyam Dwaraknath, Joey Montoya, Murat Aykol, and Patrick Huck through the research group of Prof. Kristin Persson at UC Berkeley.
9+
* Kiran Mathew, Shyam Dwaraknath, Joey Montoya, Murat Aykol, Patrick Huck, Brandon Wood, and Sam Blau through the research group of Prof. Kristin Persson at UC Berkeley.
1010
* Hanmei Tang, Prof. Shyue Ping Ong, and the Materials Virtual Lab research group at UC San Diego.
1111
* Brandon Bocklund, who led the atomate documentation effort, through the research group of Prof. Zi-Kiu Liu at Penn State.
12-
* Alireza Faghaninia through the research group of A. Jain at LBNL.
12+
* Alireza Faghaninia and A. Dunn through the research group of A. Jain at LBNL.
1313
* Tess Smidt through the research group of Prof. Jeff Neaton at UC Berkeley.
1414
* Danny Broberg through the research group of Prof. Mark Asta at UC Berkeley.
1515
* External contributors: specter119, M. Dias Costa

0 commit comments

Comments
 (0)