Use the attribute mpi to provide a system wide default MPI
implementation. The default is openmpi (as before).
This now allows for overriding the MPI implentation by using
the overlay mechanism. Build all packages with mpich instead
of the default openmpi can now be achived like this:
self: super:
{
mpi = super.mpich;
}
All derivations that have been using "mpi ? null" to provide optional
building with MPI have been change in the following way to allow for
optional builds with MPI:
{ ...
, mpi
, useMpi ? false
}
* make CPU acceleration selectable.
* update cmake flag for acceleration CPU_ACCELERATION -> SIMD
GMX_CPU_ACCELERATION is outdated and has been ignored.
* add hwloc to inputs
* always build with OpenMP
* change name -> pname
This makes packages use lapack and blas, which can wrap different
BLAS/LAPACK implementations.
treewide: cleanup from blas/lapack changes
A few issues in the original treewide:
- can’t assume blas64 is a bool
- unused commented code
Major changes and update to lammps build
- using fetchFromGitHub to get source instead of lammps mirror
- configurable lammps packages included and includes for compilation
- cleaner build script
- preserving the executable, shared library names, and include headers
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools.
This update was made based on information from https://repology.org/metapackage/gromacs/versions.
These checks were done:
- built on NixOS
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC had a zero exit code or showed the expected version
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.bash passed the binary check.
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.zsh passed the binary check.
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/GMXRC.csh had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/demux.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/xplor2gmx.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx-completion.bash had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx-completion-gmx.bash had a zero exit code or showed the expected version
- /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2/bin/gmx passed the binary check.
- 3 of 9 passed binary check by having a zero exit code.
- 0 of 9 passed binary check by having the new version present in output.
- found 2018.2 with grep in /nix/store/illh3rp28ipz35z0wipsfc18z4m03sah-gromacs-2018.2
- directory tree listing: https://gist.github.com/1679f0362dfcc7299a6d5b8d9e76c14e
- du listing: https://gist.github.com/2f848bb0fe181676c17b61a9d5a94953
Semi-automatic update generated by https://github.com/ryantm/nixpkgs-update tools.
This update was made based on information from https://repology.org/metapackage/gromacs/versions.
These checks were done:
- built on NixOS
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC had a zero exit code or showed the expected version
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.bash passed the binary check.
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.zsh passed the binary check.
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/GMXRC.csh had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/demux.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/xplor2gmx.pl had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx-completion.bash had a zero exit code or showed the expected version
- Warning: no invocation of /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx-completion-gmx.bash had a zero exit code or showed the expected version
- /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1/bin/gmx passed the binary check.
- 3 of 9 passed binary check by having a zero exit code.
- 0 of 9 passed binary check by having the new version present in output.
- found 2018.1 with grep in /nix/store/a0ab5ixcsgcj9pzkmysfa46dydbbzsyy-gromacs-2018.1
- directory tree listing: https://gist.github.com/4d089bde03168c17ad10db514f47d339
- du listing: https://gist.github.com/5dd10f02ed60d442ec148efcf18c7661
