?  search:
summary | log | graphiclog1 | graphiclog2 | commit | commitdiff | tree | refs | edit | fork
(parent: 1e3f107) | patch
Add gmxapi.modify_input operation.
commit6b4c4d179b182dcb57ebd2323405c0618fd67439
authorM. Eric Irrgang <ericirrgang@gmail.com>
Mon, 9 Sep 2019 16:29:06 +0000 (9 19:29 +0300)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 11 Sep 2019 16:07:40 +0000 (11 18:07 +0200)
tree566717aa59293441f22680948b5f80f7f875c5e5tree | snapshot (tar.gz zip)
parent1e3f1079217921cf085e17e63066f1421dd0ace6commit | diff
Add gmxapi.modify_input operation.

modify_input can consume and produce simulation input data in the
manner of gmxapi.simulation module operations.

Change-Id: I2639022801b5c72a8fad9fb68f1990c87444cbca
python_packaging/src/gmxapi/__init__.py diff | blob | blame | history
python_packaging/src/gmxapi/simulation/__init__.py diff | blob | blame | history
python_packaging/src/gmxapi/simulation/modify_input.py [new file with mode: 0644] blob
python_packaging/src/test/test_mdrun.py diff | blob | blame | history
The ultimate molecular dynamics simulation package