GROMACS development

Today

03:04 PM GROMACS Revision a507ae2a: C++ code and Python bindings for TPR parameter read/write.

Core functionality to allow TPR files to be rewritten with altered
parameters, ported from https://github.com/kassonl...

08/21/2019

03:37 PM GROMACS Revision 4217d8fc: Enable GMXAPI by default.

Change default CMake configuration to enable the build and install of
libgmxapi and associated headers.
Refs #2756
R...

02:27 PM GROMACS Feature #2993: Scalar and structured type expression and definitions for API

From an out-of-band discussion with Mark:
It is worth noting that gmxapi, its clients, and its collaborators need ...

08/19/2019

05:53 PM GROMACS Revision 8c1c9079: Clean up gmxapi documentation build.

Address some Sphinx errors. Undo a regression in conf.py. Begin
importing package documentation from Python into Sphi...

05:52 PM GROMACS Revision 916bcba3: Add subgraph and while_loop operations.

Allow multiple operations to be added in a subcontext so that
the set of operations can be instantiated and executed
...

08/14/2019

05:22 PM GROMACS Task #3059 (New): Enable GMXAPI=ON by default

To avoid confusion/frustration, we should @set(_GMXAPI_DEFAULT ON)@ in cases not known to be problematic. GMXAPI=ON i...

05:16 PM GROMACS Task #2998 (In Progress): Update Python detection

Minimum requirements for GROMACS 2020 have been met. Some additional documentation may be helpful if we do not intend...

04:53 PM GROMACS Task #3027 (In Progress): Move sample_restraint development from GitHub to Gerrit

The main remaining aspect of this issue is to figure out how the sample code will be (re)packaged for easy forking. W...

04:48 PM GROMACS Task #3033: Clean up and modernize googletest bundling and usage

Remaining tasks under this issue include
- updating to googletest 1.8.1 (or 1.9)
- migrating to the GoogleTest CM...

01:54 PM GROMACS Revision f4b120b2: Fix logic error in python_packaging/src/CMakeLists.txt

When building as part of the GROMACS project (rather than via `pip`),
some branching logic for CMake versions <3.12 a...