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Package Details: gamess 2021R2.1-1
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Git Clone URL: | https://aur.archlinux.org/gamess.git (read-only, click to copy) |
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Package Base: | gamess |
Description: | The General Atomic and Molecular Electronic Structure System |
Upstream URL: | https://www.msg.chem.iastate.edu/gamess/gamess.html |
Keywords: | chemistry quantum |
Licenses: | custom |
Submitter: | budgerigar |
Maintainer: | a.kudelin (berquist) |
Last Packager: | a.kudelin |
Votes: | 3 |
Popularity: | 0.000000 |
First Submitted: | 2016-02-21 11:10 (UTC) |
Last Updated: | 2022-02-05 12:22 (UTC) |
Dependencies (8)
- blas (openblas-lapack-git, openblas-git, blas-tmg, flexiblas, openblas-cblas-git, blas-git, armpl, openblas-lapack, blis-git, blis, atlas-lapack, blis-cblas-openmp, blis-cblas, openblas-lapack-static, openblas)
- libxc
- perl (perl-git)
- python (python38, python36, python37, python3.7, nogil-python, python311, python39)
- tcsh (tcsh-git)
- gcc-fortran (gccrs-fortran-git, gcc-fortran-multilib-git, gcc-fortran-git) (make)
- python-jinja (make)
- inetutils (gettext-hostname, inetutils-git) (check)
Latest Comments
bcandido commented on 2021-10-21 16:40 (UTC)
Issue with compiling 2021 R2 using gcc/11.2
I'm not sure how to correct this
Fabry commented on 2021-10-01 10:50 (UTC)
I can't install gamess: it lists a lot of undefined references like 'dsygst_', 'dsyevd_', 'dgetri_' and 'dsyev_'. What can I do?
bcandido commented on 2021-09-30 18:44 (UTC)
I have a question regarding the OpenMP option that this package uses in the default python configuration. Is there a depend on openmp?
gudzpoz commented on 2021-09-15 09:50 (UTC)
@xorinet According to https://stackoverflow.com/a/42326612 , I worked around that by installing
lapack
andlapacke
and then modifying the PKGBUILD as follows:(i.e. I added
sed -i 's/$LIBXC_FLAGS/$LIBXC_FLAGS -llapacke -llapack/g' lked
in theprepare
function.)@budgerigar Would you please fix this? (And thanks for your work all along!)
xorinet commented on 2021-08-29 01:42 (UTC) (edited on 2021-08-29 01:49 (UTC) by xorinet)
There seems to be an error while linking (2021-R1):
Any fixes? Thanks!
bcandido commented on 2021-05-31 20:17 (UTC)
There is a fix for this. It's been determined that tcsh-6.22.03 is the cause of the problem. Starting at line 120 in the comp script, the if; then statement messes up the path to the source file to be compiled. Apparently there is a change for tcsh-6.22.04 that should correct this
https://bbs.archlinux.org/viewtopic.php?pid=1975493#p1975493
bcandido commented on 2021-05-06 20:44 (UTC)
I'll add that I tried to build 2020R2 on Ubuntu 21.04 with:
tcsh 6.21, gfortran 10.3, make 4.3
It worked without any issues on Ubuntu 21.04. Doing the same under a fresh Arch install results in the sed error if I use this PKGBUILD. Without this PKGBUILD, the sed error is not present but the rest of the error starting from
gfortran: error: libxc_empty: No such file or directory
is still occurring. If I use the old./compall
method, the gfortran error similarly occurs for all modules.I have also tried doing this in a clean chroot as well and the error persists
Thank you for looking into it
a.kudelin commented on 2021-05-06 20:11 (UTC)
Guys, are there any ideas why
sed
stopped working that suddenly?bcandido commented on 2021-05-05 14:53 (UTC)
I downloaded the gamess-current.tar.gz from the website and they state the latest version as 2020R2 from September 30. I recently attempted to build this and I get a sed related error during make modules -j1
The exact error is:
sed: can't read libxc_empty: No such file or directory gfortran: error: libxc_empty: No such file or directory gfortran: fatal error: no input files compilation terminated unset echo Division by 0 make: *** [/home/User/Build/gamess/src/gamess/Makefile.in:99: /home/User/Build/gamess/src/gamess/object/libxc_empty.o] Error 1
Has something changed about the build tools since the last comment on 2020-11-15?
make 4.3 gcc-fortran 10.2 cmake 3.20.2 openblas 0.3.14-1 tcsh 6.22.03 python-jinja 2.11.3-2 python 3.9.4-1 inetutils 1.9.4-9
a.kudelin commented on 2020-11-22 13:10 (UTC)
@asakurahao, this was done. Please rebuild the package.
asakurahao commented on 2020-11-15 20:42 (UTC)
Dear, I need the blas package for another software and Gamess try to change it for openblas. Is there a way to install the openblas without lose the blas?
SamLukeYes commented on 2020-07-21 02:04 (UTC)
@Gemini
OK, I see.
Gemini commented on 2020-07-20 18:10 (UTC)
@SamLukeYes
They force us to get it at their website, to accept some kind of agreement, then send to you via email after evaluation. I believe this is explained somewhere in PKGBUILD. Once you get it, place it in the same directory before running pacman.
SamLukeYes commented on 2020-07-20 15:00 (UTC) (edited on 2020-07-20 15:01 (UTC) by SamLukeYes)
The PKGBUILD doesn't provide the URL of gamess-current.tar.gz. Where should I fetch it?
Gemini commented on 2020-04-05 18:00 (UTC)
@berquist You did! Thanks! :)
Now if only I had an interface to gamess, since they're also failing to install and their packagers/maintainers are not as efficient as you guys. Hopefully I'll get a reply to my comments soon. Again, thanks!
berquist commented on 2020-04-05 06:05 (UTC)
@Gemini I believe I've fixed it. It should now also build properly under a chroot.
Gemini commented on 2020-04-04 23:02 (UTC)
@a.kudelin nope. I could paste here, if you like.
I got the gamess source yesterday, could they have updated something that broke it? Also, on my previous post, that "bash: Compilation: command not found" is suspicious, it seems to lack that actvte.x tool, and asking to run config there, in order to get it.
a.kudelin commented on 2020-04-04 21:56 (UTC)
@Gemini, I cannot reproduce the problem. Did you alter PKGBUILD somehow?
Gemini commented on 2020-04-03 22:15 (UTC)
Got the source ok and the DDI compilation worked. The following compilation didn't start:
budgerigar commented on 2019-05-15 13:18 (UTC)
@berquist a.kudelin thanks for your help.
berquist commented on 2019-05-15 03:08 (UTC)
@budgerigar Sorry I didn't see this earlier (2 years ago). I have a PKGBUILD for 2018R3 that works so would be fine to help maintain.
a.kudelin commented on 2019-05-14 19:41 (UTC)
@budgerigar Could you add me as a maintainer?
budgerigar commented on 2017-05-08 06:36 (UTC)
berquist commented on 2017-05-01 19:07 (UTC)
budgerigar commented on 2016-10-06 05:16 (UTC)
hcar commented on 2016-10-02 08:26 (UTC)