PySCF 2.1.x

[boegel]

• link to support ticket: Ticket#2022100660001548
• website: https://pyscf.org/index.html
• installation docs: https://pyscf.org/install.html
• toolchain: foss/2022a
• easyblock to use: (see existing PySCF easyconfigs)
• required dependencies:
  • (see existing PySCF easyconfigs)
• notes:
  • try to install with all extension modules, and test whether they're indeed installed; see also https://pyscf.org/install.html#extension-modules
• effort: (TBD)

[lexming]

@boegel I got a ticket for this, what's the status on your side?

[boegel]

@lexming @PetrKralCZ is looking into this, see WIP easyconfigs in https://github.com/vscentrum/vsc-software-stack/tree/main/37_PySCF

It's not a trivial version update, PySCF got splintered into a whole bunch of components, several of which cause trouble...

[lexming]

PRs with the dependencies needed by dmrgscf:

• {chem}[foss/2022a] CheMPS2 v1.8.12, PyCheMPS2 v1.8.12 w/ Python 3.10.4 easybuilders/easybuild-easyconfigs#16710
• {phys}[foss/2022a] Block v1.5.3-20200525 easybuilders/easybuild-easyconfigs#16711

[lexming]

PR with dependency of fciqmc:

• {chem}[foss/2022a] NECI v20220711 easybuilders/easybuild-easyconfigs#16751

PR with dependency of icmpspt:

• {chem}[foss/2022a] Dice v20221025 easybuilders/easybuild-easyconfigs#16752

PRs with extra direct dependencies of PySCF:

• {chem}[GCC/11.3.0] CPPE v0.3.1 w/ Python 3.10.4 easybuilders/easybuild-easyconfigs#16749
• {chem}[foss/2022a] PyBerny v0.6.3 w/ Python 3.10.4 easybuilders/easybuild-easyconfigs#16750

[lexming]

I updated the easyconfig + patches of PySCF v2.1.1 with my last developments. I got a working installation of PySCF with the modules in its all set of extras plus dmrgscf, fciqmcscf, hci, mbd, tblis and zquatev.

The only extensions missing from the list in https://pyscf.org/install.html#extension-modules are cornell-shci (needs non-public program), rt (does not exist any more) and nao (deprecated, now is a standalone program).

On my side, this is ready. Please test and let me know if this is also ok for you.

[boegel]

@lexming Can you open a PR for PySCF-2.1.1-foss-2022a.eb already, so we know which dependency PRs to merge to get that in?

[lexming]

Sure, PR in

• {chem}[foss/2022a] PySCF v2.1.1 w/ Python 3.10.4 easybuilders/easybuild-easyconfigs#16862

[boegel]

PR merged, ready for cleanup (removing the 37_PySCF subdirectory in this repo)

[lexming]

Leave this open to not forget about:

• segfault in NECI tests easybuilders/easybuild-easyconfigs#17164 (comment)

[boegel]

Let's close this, we have an open issue for the problem with the NECI tests