Package Details: openmm 7.4.2-2

Git Clone URL: https://aur.archlinux.org/openmm.git (read-only, click to copy)
Package Base: openmm
Description: Toolkit for molecular simulation using high performance GPU code
Upstream URL: http://openmm.org/
Licenses: LGPL, MIT
Submitter: xantares
Maintainer: hseara
Last Packager: hseara
Votes: 0
Popularity: 0.000000
First Submitted: 2015-05-05 07:07
Last Updated: 2020-09-17 11:53

Dependencies (6)

Required by (0)

Sources (1)

Latest Comments

hseara commented on 2020-09-17 11:51

I have updated the package to 7.4.2. It compiles but the cuda functionality is very much limited. We will need to wait for 7.5 for full support.

pbnoxious commented on 2020-07-15 09:36

I found your PKGBUILD to work mostly fine (again?), just had some troubles with the python API. It builts (with some added python dependencies) in a clean chroot for me. I'm pretty new to making packages, but if you want to take a look I uploaded it to https://github.com/pbnoxious/openmm-aur

hseara commented on 2019-11-29 22:57

Dear users, If anybody would like to be either maintainer or the co-maintainer of openmm, I would not mind to step out. I do not use it lately. Also, I have problems updating it to v7.4.0. The problem is around swig/Doxygen. Or perhaps the problem is the newly python 3.8 version. In any case, help will be welcome.

philipchange commented on 2017-11-10 17:58

@hseara,when I installed openmm two weeks ago, this package didn't provide python-wrapper for opemmm now,
so I copy some code from python-openmm's pkgbuild which is not found in AUR.
And it seems work for me now.
I find code here:
https://aur.archlinux.org/cgit/aur.git/tree/PKGBUILD?h=python-openmm
insert line 25~26 into openmm's pkgbuild

hseara commented on 2017-10-26 12:28

@philipchange I'm not sure I understand what your addition accomplishes. Adding

sed -i 's:setup.py install:setup.py install --root=$DESTDIR:g' wrappers/python/pysetupinstall.cmake
(single line)

Does not seem to change the produced pkg. What is exactly your problem with the current package? Can you provide an example with which replicate your problem, that your changes fix?

philipchange commented on 2017-10-25 16:51

if you change the PKGBUILD and you can install python wrapper with it

cd "${srcdir}"/build
make DESTDIR="${pkgdir}" install
install -d "${pkgdir}"/usr/share/licenses/${pkgname}
sed -i 's:setup.py install:setup.py install --root=$DESTDIR:g'
wrappers/python/pysetupinstall.cmake
make DESTDIR=${pkgdir} PythonInstall
mv "${pkgdir}"/usr/licenses/*.txt "${pkgdir}"/usr/share/licenses/${pkgname}
rm -rf "${pkgdir}"/usr/{bin,docs,examples,licenses}