{chem}[foss/2022a] PySCF v2.1.1 w/ Python 3.10.4

[lexming]

(created using eb --new-pr)

Depends on:

• {chem}[foss/2022a] CheMPS2 v1.8.12, PyCheMPS2 v1.8.12 w/ Python 3.10.4 #16710
• {phys}[foss/2022a] Block v1.5.3-20200525 #16711
• {chem}[foss/2022a] Dice v20221025 #16752
• {chem}[foss/2022a] PyBerny v0.6.3 w/ Python 3.10.4 #16750
• {chem}[foss/2022a] NECI v20220711 #16751
• {chem}[GCC/11.3.0] CPPE v0.3.1 w/ Python 3.10.4 #16749

[boegel]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=16862 EB_ARGS= EB_CONTAINER= /opt/software/slurm/bin/sbatch --job-name test_PR_16862 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 10036

Test results coming soon (I hope)...

- notification for comment with ID 1398036768 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 1 out of 1 (1 easyconfigs in total)
cns1 - Linux Rocky Linux 8.5, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/5e41dae634fdf35863ab1f5ef0662ec8 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3102.skitty.os - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/28e6c192e8260548254a3c85c9444db6 for a full test report.

[boegel]

@boegelbot please test @ jsc-zen2

[boegelbot]

@boegel: Request for testing this PR well received on jsczen2l1.int.jsc-zen2.easybuild-test.cluster

PR test command 'EB_PR=16862 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_16862 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

• exit code: 0
• output:

Submitted batch job 2086

Test results coming soon (I hope)...

- notification for comment with ID 1398966456 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
FAILED
Build succeeded for 2 out of 4 (1 easyconfigs in total)
jsczen2c1.int.jsc-zen2.easybuild-test.cluster - Linux Rocky Linux 8.5, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/c100002ab17f0ab8561f70a188647f3b for a full test report.

[branfosj]

The fix for the CMake error in NECI is in #17230.

[branfosj]

@boegelbot please test @ jsc-zen2

[boegelbot]

@branfosj: Request for testing this PR well received on jsczen2l1.int.jsc-zen2.easybuild-test.cluster

PR test command 'EB_PR=16862 EB_ARGS= /opt/software/slurm/bin/sbatch --mem-per-cpu=4000M --job-name test_PR_16862 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen2.sh' executed!

• exit code: 0
• output:

Submitted batch job 2134

Test results coming soon (I hope)...

- notification for comment with ID 1407389282 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 1 out of 1 (1 easyconfigs in total)
jsczen2c1.int.jsc-zen2.easybuild-test.cluster - Linux Rocky Linux 8.5, x86_64, AMD EPYC 7742 64-Core Processor (zen2), Python 3.6.8
See https://gist.github.com/84d61448f4972da1f31607773e7951ff for a full test report.

[branfosj]

Test report by @branfosj
SUCCESS
Build succeeded for 3 out of 3 (1 easyconfigs in total)
bear-pg0105u36b.bear.cluster - Linux RHEL 8.6, x86_64, Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz (icelake), Python 3.6.8
See https://gist.github.com/bae9903af100e96ea44c6f42f72a2e57 for a full test report.

[branfosj]

Going in, thanks @lexming!