Hi Alex, Alex DOMINGO TORO <alex.domingo.t...@vub.be> writes:
> Hi Loris, > > I got the sources of GAMESS-US v20230630-R2. There are indeed multiple > breaking changes (mostly new optional stuff). I updated the easyblock > to be compatible with those. > > I also made an easyconfig to install this version of GAMESS-US. You > can find it in the following PR: > https://github.com/easybuilders/easybuild-easyconfigs/pull/19424 > > However, a few of the tests in GAMESS-US are currently failing with > this installation. So there is a bit more work needed to get this > fully ready. Let me know how it goes on your side. Thanks for the EasyConfig. However, I am getting the following error: == 2023-12-14 13:41:33,304 run.py:700 WARNING Found 7 potential errors (some may be harmless) in output of /trinity/shared/easybuild/software/GAMESS-US/20230630-R2-gompi-2023a/compall : Error: Symbol xc_gga_x_herman at (1) has no IMPLICIT type Fatal Error: Cannot open module file libxc.mod for reading at (1): No such file or directory Fatal Error: Cannot open module file libxc.mod for reading at (1): No such file or directory Fatal Error: Cannot open module file mod_dft_gridint.mod for reading at (1): No such file or directory Fatal Error: Cannot open module file libxc.mod for reading at (1): No such file or directory Fatal Error: Cannot open module file libxc.mod for reading at (1): No such file or directory Fatal Error: Cannot open module file libxc.mod for reading at (1): No such file or directory I see in the EasyConfig dependencies = [ ('OpenBLAS', '0.3.23', '-int8'), #('libxc', '6.2.2'), ] Is libxc needed after all? Cheers, Loris > Best, > > Alex Domingo > > Scientific Data & Compute > VUB - Informatie & Communicatietechnologie > Pleinlaan 9 - 1050 Brussel > https://hpc.vub.be > > > > > ________________________________________ > From: easybuild-requ...@lists.ugent.be > <easybuild-requ...@lists.ugent.be> on behalf of Loris Bennett > <loris.benn...@fu-berlin.de> > Sent: Monday, 11 December 2023 13:10 > To: easybuild@lists.ugent.be > Subject: Re: [easybuild] Reason for no recent US-GAMESS? > > Hi Alex, > > Alex DOMINGO TORO <alex.domingo.t...@vub.be> writes: > >> Hi Loris, >> >> I just opened a new PR with our updated easyblock for GAMESS-US. So >> far we have used it successfully to install versions between 2020 and >> 2022. Not yet 2023 though. > > Is it possible to obtain older versions via the GAMESS website? They > just seem to offer gamess-current.tar.gz and I didn't managed to > download anything else by tweaking the URL. > > Cheers, > > Loris > >> You can check it out in: >> https://github.com/easybuilders/easybuild-easyblocks/pull/3047 >> >> An example easyconfig is available in: >> https://github.com/easybuilders/easybuild-easyconfigs/pull/19310 >> >> Kind regards, >> >> Alex Domingo >> >> Scientific Data & Compute >> VUB - Informatie & Communicatietechnologie >> Pleinlaan 9 - 1050 Brussel >> https://hpc.vub.be >> >> >> >> >> ________________________________________ >> From: easybuild-requ...@lists.ugent.be >> <easybuild-requ...@lists.ugent.be> on behalf of Loris Bennett >> <loris.benn...@fu-berlin.de> >> Sent: Wednesday, 6 December 2023 17:12 >> To: easybuild@lists.ugent.be >> Subject: Re: [easybuild] Reason for no recent US-GAMESS? >> >> Loris Bennett <loris.benn...@fu-berlin.de> writes: >> >>> Loris Bennett <loris.benn...@fu-berlin.de> writes: >>> >>>> Hi, >>>> >>>> Before I attempt to update the EC for US-GAMESS I was wondering whether >>>> there was a specific reason why the latest one in EasyBuild is >>>> >>>> GAMESS-US-20180214-R1-foss-2016b.eb >>>> >>>> i.e. over 5 years old. Has interest in GAMESS just waned or are there >>>> particular issues which lead to there being no more recent ECs? >>> >>> Despite not hearing from anyone, I thought I would have a go at this. >>> >>> I updated one of the patches, which, when I apply it directly to the >>> original file seems fine: >>> >>> [build@admin gamess]$ patch --dry-run --verbose rungms.orig >>> GAMESS-US_rungms_fix_PP >>> N_not_initialized.patch >>> Hmm... Looks like a unified diff to me... >>> The text leading up to this was: >>> -------------------------- >>> |--- rungms.orig 2023-07-01 08:04:29.000000000 +0200 >>> |+++ rungms 2023-12-01 08:55:00.529995185 +0100 >>> -------------------------- >>> checking file rungms.orig >>> Using Plan A... >>> Hunk #1 succeeded at 672. >>> done >>> >>> However, within EasyBuild the patch fails with the following message >>> >>> == 2023-12-01 09:02:51,616 easyblock.py:4277 WARNING build failed >>> (first 300 chars): Couldn't apply patch file >>> >>> /trinity/shared/easybuild/software/EasyBuild/4.8.2/easybuild/easyconfigs/g/GAMESS-US/GAMESS-US_rungms-slurm.patch. >>> Process >>> exited with code 1: patching file rungms >>> Hunk #1 succeeded at 188 (offset 102 lines). >>> Hunk #2 succeeded at 204 (offset 107 lines). >>> Hunk #3 succeeded at >>> >>> What I am doing wrong? >> >> The name of the patch was incorrect. D'oh. >> >> -- >> Dr. Loris Bennett (Herr/Mr) >> ZEDAT, Freie Universität Berlin > -- > Dr. Loris Bennett (Herr/Mr) > ZEDAT, Freie Universität Berlin -- Dr. Loris Bennett (Herr/Mr) ZEDAT, Freie Universität Berlin
