Hi Alex, Alex DOMINGO TORO <[email protected]> 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. > > 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 Thanks for the links. I tried your EasyBlock with my EasyConfig (attached), but got the following error: ERROR: Build of /trinity/home/build/easyconfigs/GAMESS-US/GAMESS-US-20230630-R1-foss-2023a.eb failed (err: 'build failed (first 300 chars): cmd "/trinity/shared/easybuild/software/GAMESS-US/20230630-R1-foss-2023a/ddi/compddi" exited with exit code 1 and output:\nGMS_HPCCHEM: Undefined variable.\n') GMS_HPCCHEM is not something which would be set in the EC, is it? Cheers, Loris
name = 'GAMESS-US' version = '20230630-R1' homepage = 'https://www.msg.chem.iastate.edu/gamess/' description = """ The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. """ toolchain = {'name': 'foss', 'version': '2023a'} toolchainopts = {'usempi': True} # manually download via http://www.msg.chem.iastate.edu/gamess/download.html (requires registration) # rename gamess-current.tar.gz by changing 'current' to the proper version sources = ['gamess-%(version)s.tar.gz'] patches = [ '%(name)s_rungms_fix_PPN_not_initialized.patch' ] checksums = [ {'gamess-20230630-R1.tar.gz': '2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad'}, {'GAMESS-US_rungms_fix_PPN_not_initialized.patch': '025e28760279367ed68f019a7258ac557e62014ee4fce9fed57d33e2efb564bc'}, ] # increase these numbers if your system is bigger in terms of cores-per-node or number of nodes # it's OK if these values are larger than what your system provides maxcpus = '1000' maxnodes = '100000' moduleclass = 'chem'
> 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 -- Dr. Loris Bennett (Herr/Mr) ZEDAT, Freie Universität Berlin
