May be it worth to create split package and build non-MPI and MPI versions simultaneously? I have PKGBUILD
for that if you're interested in it
Search Criteria
Package Details: plumed 2.9.0-1
Package Actions
Git Clone URL: | https://aur.archlinux.org/plumed.git (read-only, click to copy) |
---|---|
Package Base: | plumed |
Description: | An open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. |
Upstream URL: | http://www.plumed.org/ |
Licenses: | GPL |
Provides: | plumed |
Submitter: | hseara |
Maintainer: | hseara |
Last Packager: | hseara |
Votes: | 3 |
Popularity: | 0.000000 |
First Submitted: | 2015-11-09 14:38 (UTC) |
Last Updated: | 2024-05-02 10:22 (UTC) |
Dependencies (6)
- gsl (gsl-gitAUR)
- lapack (aocl-libflame-aoccAUR, lapack-gitAUR, atlas-lapackAUR, blas-aocl-gccAUR, blas-aocl-aoccAUR, openblas-lapackAUR, blas-mklAUR, aocl-libflameAUR, blas-openblas)
- netcdf (netcdf-openmpi)
- zlib (zlib-ng-compat-gitAUR, zlib-gitAUR, zlib-ng-compatAUR)
- vim (neovim-drop-inAUR, vim-gitAUR, neovim-symlinksAUR, vim-cli-gitAUR, gvim-wayland-lilydjwg-gitAUR, gvim-gtk2AUR, gvim) (make)
- vmd-molfile-pluginsAUR (optional) – Add capability to read vmd compatible trajectories
Required by (1)
Sources (1)
Latest Comments
dviktor commented on 2020-01-27 15:17 (UTC) (edited on 2020-01-30 12:03 (UTC) by dviktor)
dviktor commented on 2019-04-30 20:10 (UTC)
You could also include these optdepends to PKGBUILD:
'xdrfile: GROMACS trajectory format support'
'python-setuptools: Python module support'
'cython: Python module support'
'graphviz: diagrams in manual'
dviktor commented on 2019-04-24 19:15 (UTC)
Seems like not only lapack
but blas
too is required for better performance:
checking for library containing dgemv_... -lblas
checking for library containing dsyevr_... -llapack
hseara commented on 2019-04-16 17:15 (UTC) (edited on 2019-04-16 17:18 (UTC) by hseara)
Notes
This version does not have mpi support. However, it does support OpenMP and Cuda which are more frequently used in stand-alone desktops. If you are interested in mpi support please install instead plumed-mpi.
hseara commented on 2019-04-16 17:12 (UTC)
@dviktor Thanks again for your help. All suggested changes implemented.
dviktor commented on 2019-04-10 16:02 (UTC) (edited on 2019-04-10 16:22 (UTC) by dviktor)
xxd
is required for building plumed
. You can add vim
to makedepends list
dviktor commented on 2019-03-14 11:50 (UTC) (edited on 2019-03-14 11:50 (UTC) by dviktor)
If you want to extend support for trajectory analysis you could use vmd-molfile-plugins package. To compile PLUMED with molfile support you could add the following in PKGBUILD before configure step (remember that NetCDF is also needed):
LDFLAGS+=" -L/usr/lib/vmd-molfile-plugins -lnetcdf"
CPPFLAGS+=" -I/usr/include/vmd-molfile-plugins"
Fedaykin commented on 2016-09-12 13:52 (UTC)
atlas-lapack-base dependency is missing.
I'm guessing is now called atlas-lapack.
Pinned Comments
hseara commented on 2019-04-16 17:15 (UTC) (edited on 2019-04-16 17:18 (UTC) by hseara)
Notes
This version does not have mpi support. However, it does support OpenMP and Cuda which are more frequently used in stand-alone desktops. If you are interested in mpi support please install instead plumed-mpi.