- Registered on: 10/04/2016
- Last connection: 08/22/2019
- 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...
- 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.
- 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 ...
- 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
- 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...
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