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.
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: [email protected] <[email protected]> on behalf of Loris Bennett <[email protected]> Sent: Wednesday, 6 December 2023 17:12 To: [email protected] Subject: Re: [easybuild] Reason for no recent US-GAMESS? Loris Bennett <[email protected]> writes: > Loris Bennett <[email protected]> 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
