{chem}[foss/2021b] PSI4 v1.7 w/ Python 3.9.6

[sassy-crick]

(created using eb --new-pr)

Requires:

• PR {tools}[foss/2021b] optking v0.2.1 w/ Python 3.9.6 #16894
• PR {chem}[GCC/11.2.0] simint v0.7 #16886
• PR {tools}[foss/2021b] qcengine v0.24.1/v0.26.0 w/ Python 3.9.6 #16885
• PR {tools}[GCCcore/11.2.0] pytest v7.1.3 w/ Python 3.9.6 #16884
• PR {lib}[foss/2021b] pylibefp v0.6.1 #16883
• PR {devel}[GCCcore/11.2.0] pydantic v1.10.2 w/ Python 3.9.6 #16882
• PR {numlib}[GCCcore/11.2.0] Pint v0.19.2 w/ Python 3.9.6 #16881
• PR {chem}[GCC/11.2.0] Libint2 v5-4-3-6-5-4_1, Libint2 v5-4-3-6-5-4_mm4f12ob2 #16879
• PR {lib}[foss/2021b] libefp v1.5.0 #16878
• PR {chem}[foss/2021b] libecpint v1.0.7 w/ Python 3.9.6 #16877
• PR {chem}[foss/2021b] gdma v2.2.6 w/ Python 3.9.6 #16876
• PR {chem}[foss/2021b] gau2grid v2.0.7 w/ Python 3.9.6 #16875
• PR {lib}[GCCcore/11.2.0] py-cpuinfo v8.0.0 + v9.0.0 w/ Python 3.9.6 #16873
• PR {chem}[foss/2021b] dkh v1.2 #16872
• PR {chem}[GCCcore/11.2.0] cppe v0.3.1 w/ Python 3.9.6 #16869
• PR {math}[foss/2021b] ambit v733c529 w/ Python 3.9.6 #16866

[boegelbot]

@sassy-crick: Tests failed in GitHub Actions, see https://github.com/easybuilders/easybuild-easyconfigs/actions/runs/3715272903
Output from first failing test suite run:

ERROR: test_conflicts (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether any conflicts occur in software dependency graphs.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 326, in test_conflicts
    self.assertFalse(check_conflicts(self.ordered_specs, modules_tool(), check_inter_ec_conflicts=False),
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.26.0-foss-2021b, libefp/1.5.0-foss-2021b-psi4, cppe/0.3.1-foss-2021b, pylibefp/0.6.1-foss-2021b-qcengine-0.26.0, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_mm4f12ob2-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4, optking/0.2.1-foss-2021b (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_graph (test.easyconfigs.easyconfigs.EasyConfigTest)
Unit test that builds a full dependency graph.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 313, in test_dep_graph
    dep_graph(fn, self.ordered_specs)
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.26.0-foss-2021b, libefp/1.5.0-foss-2021b-psi4, cppe/0.3.1-foss-2021b, pylibefp/0.6.1-foss-2021b-qcengine-0.26.0, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_mm4f12ob2-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4, optking/0.2.1-foss-2021b (no easyconfig file or existing module found)'

======================================================================
ERROR: test_dep_versions_per_toolchain_generation (test.easyconfigs.easyconfigs.EasyConfigTest)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "test/easyconfigs/easyconfigs.py", line 845, in test_dep_versions_per_toolchain_generation
    for ec in self.ordered_specs:
  File "test/easyconfigs/easyconfigs.py", line 278, in ordered_specs
    EasyConfigTest.resolve_all_dependencies()
  File "test/easyconfigs/easyconfigs.py", line 216, in resolve_all_dependencies
    cls._parsed_easyconfigs, modules_tool(), retain_all_deps=True)
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 461, in resolve_dependencies
    raise_error_missing_deps(totally_missing, extra_msg="no easyconfig file or existing module found")
  File "/opt/hostedtoolcache/Python/2.7.18/x64/lib/python2.7/site-packages/easybuild/tools/robot.py", line 324, in raise_error_missing_deps
    raise EasyBuildError(error_msg)
EasyBuildError: 'Missing dependencies: pytest/7.1.3-foss-2021b, pydantic/1.10.2-foss-2021b, Pint/0.19.2-foss-2021b, py-cpuinfo/8.0.0-foss-2021b, qcengine/0.26.0-foss-2021b, libefp/1.5.0-foss-2021b-psi4, cppe/0.3.1-foss-2021b, pylibefp/0.6.1-foss-2021b-qcengine-0.26.0, dkh/1.2-foss-2021b-psi4, Libint2/5-4-3-6-5-4_mm4f12ob2-foss-2021b-lmax-5-psi4, libecpint/1.0.7-foss-2021b-psi4, gau2grid/2.0.7-foss-2021b-lmax-5-psi4, ambit/733c529-foss-2021b-psi4, gdma/2.2.6-foss-2021b, simint/0.7-foss-2021b-lmax-5-vec-avx-psi4, optking/0.2.1-foss-2021b (no easyconfig file or existing module found)'

----------------------------------------------------------------------
Ran 15973 tests in 1197.918s

FAILED (errors=3)
ERROR: Not all tests were successful

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[loriab]

Hi, I'm one of the psi4 developers. Thanks for trying to package this! I wanted to make sure you were aware that several of the outstanding checklist items aren't required dependencies. Missing required are only optking, qcengine, Libint2, and gau2grid. Also, if you wait a month for Psi4 v1.9, there's a 99% chance we can use upstream Libint2, not a special build. Also, enabling MPI won't influence any of the Psi4 code. Please ping me if you have questions. Thanks!