Package Details: gamess 2021R2.1-1

Git Clone URL: https://aur.archlinux.org/gamess.git (read-only, click to copy)
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)

Latest Comments

bcandido commented on 2021-10-21 16:40 (UTC)

Issue with compiling 2021 R2 using gcc/11.2

gfortran -O1 -m64 -fdefault-integer-8 -std=legacy -lpthread ddi/test/ddi_test.f ddi/libddi.a -o ddi_test.x

ld: error: undefined symbol: _gfortran_os_error_at
>>> referenced by ddi_test.f
>>>               /tmp//cc7iR4y2.o:(gdlb_test_)
>>> referenced by ddi_test.f
>>>               /tmp//cc7iR4y2.o:(gdlb_test_)
collect2: error: ld returned 1 exit status

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 and lapacke and then modifying the PKGBUILD as follows:

diff --git a/PKGBUILD b/PKGBUILD
index de2ef06..2f6cdab 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -33,6 +33,8 @@ prepare() {

   # Blas-agnostic
   sed -i 's/-lopenblas/-lblas/g' lked
+
+  sed -i 's/$LIBXC_FLAGS/$LIBXC_FLAGS -llapacke -llapack/g' lked
 }

 build() {

(i.e. I added sed -i 's/$LIBXC_FLAGS/$LIBXC_FLAGS -llapacke -llapack/g' lked in the prepare 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):

/usr/bin/ld: dftbx.o: in function 'diaglap_':
dftbx.f:(.text+0x7f79): undefined reference to 'dsygst_'
/usr/bin/ld: dftbx.f:(.text+0x7fbf): undefined reference to 'dsyevd_'
/usr/bin/ld: pcmcv2.o: in function 'cpcmmi_':
pcmcv2.f:(.text+0xf60d): undefined reference to 'dgetri_'
/usr/bin/ld: pcmcv2.f:(.text+0xf674): undefined reference to 'dgetri_'
/usr/bin/ld: eigen.o: in function 'gldiag_':
eigen.f:(.text+0x6da2): undefined reference to 'dsyev_'
collect2: error: ld returned 1 exit status

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:


DDI compilation ended successfully.
Fri Apr  3 21:50:06 UTC 2020
16.290u 4.193s 1:27.42 23.4%    0+0k 16518+19784io 76pf+0w
Compilation of /home/user/builds/gamess/src/gamess/tools/actvte.x requires running /home/user/builds/gamess/src/gamess/config
bash: Compilation: command not found
make: *** [/home/user/builds/gamess/src/gamess/Makefile.in:95: /home/user/builds/gamess/src/gamess/tools/actvte.x] Error 127
==> ERROR: A failure occurred in build().

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)

Could you please help maintain the package? I have not used this software for a long time, so I can not find if there are something wrong,

berquist commented on 2017-05-01 19:07 (UTC)

2017R1 just came out. For the math library, I use a PKGBUILD that lets me link to OpenBLAS: https://github.com/berquist/PKGBUILDs/tree/master/gamess

budgerigar commented on 2016-10-06 05:16 (UTC)

update to gamess 2016R1. @hcar GAMESS(US) not officially supports the blas/lapack unless patching lked script. atlas-lapack-base was renamed as atlas-lapack. Maybe we should us it?

hcar commented on 2016-10-02 08:26 (UTC)

The build fails, because the dependency "atlas-lapack-base" cannot be resolved. Would it be possible to use the default blas/lapack packages from the official Arch repository?