Package Details: plumed 2.9.0-1

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)

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.

Latest Comments

dviktor commented on 2020-01-27 15:17 (UTC) (edited on 2020-01-30 12:03 (UTC) by dviktor)

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

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.