{chem}[foss/2020b] yaff 1.6.0

[hajgato]

No description provided.

[lexming]

@boegelbot: please test @ generoso

[boegelbot]

@lexming: Request for testing this PR well received on login1

PR test command 'EB_PR=14523 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14523 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 7543

Test results coming soon (I hope)...

- notification for comment with ID 997493537 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cns3 - Linux rocky linux 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/0e334be5030ea3922f4ba21f61e18dfe for a full test report.

[lexming]

@boegelbot: please test @ generoso

[boegelbot]

@lexming: Request for testing this PR well received on login1

PR test command 'EB_PR=14523 EB_ARGS= /opt/software/slurm/bin/sbatch --job-name test_PR_14523 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 7544

Test results coming soon (I hope)...

- notification for comment with ID 997498740 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[lexming]

Thanks for your contribution @hajgato . I just made a couple minor changes to explain the reason why h5py is bundled in yaff and removing the default sanity checks in molmod.

LGTM

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
cns3 - Linux rocky linux 8.4, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/7e385a40728c3df012d17393916b6582 for a full test report.

[lexming]

Going in, thanks @hajgato !