PySCF

[laraPPr]

• link to support ticket: #2024092360002264
• website: http://www.pyscf.org
• installation docs: https://github.com/easybuilders/easybuild-easyconfigs/blob/b96680b84ab4f4b64e8f5ac798f4d0e13a511d6a/easybuild/easyconfigs/p/PySCF/PySCF-2.4.0-foss-2022b.eb
• toolchain: foss/2023a or newer
• easyblock to use: CMakeMakeCp
• required dependencies:
  • [ ] Python
  • [ ] SciPy-bundle
  • [ ] h5py
  • [ ] libcint
  • [ ] libxc
  • [ ] XCFun
  • [ ] CPPE
  • [ ] PyBerny
  • [ ] PyCheMPS2
  • [ ] Block
  • [ ] NECI
  • [ ] Dice
• optional dependencies:
  • [ ] ...
• notes:
  • ...
• effort: (TBD)
• other install methods
  • conda: yes (link?) / no
  • container image: yes (link?) / no
  • pre-built binaries (RHEL8 Linux x86_64): yes (link?) / no
  • easyconfig outside EasyBuild: yes / no

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21522

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21523

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21524

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21525

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21553

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21616

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21647

[PetrKralCZ]

• https://github.com/easybuilders/easybuild-easyconfigs/pull/21750