Hi Alex,
Alex DOMINGO TORO 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
> on behalf of Loris Bennett
>
> 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 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
>> on behalf of Loris Bennett
>>
>> Sent: Wednesday, 6 December 2023 17:12
>> To: easybuild@lists.ugent.be
>> Subject: Re: [easybuild] Reason for no recent US-GAMESS?
>>
>> Loris Bennett writes:
>>
>>> Loris Bennett 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.orig2023-07-01 08:04:29.0 +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.
