When trying to compile psi4 on Edison, psi4 fails nearly all of the tests with ctest. Then, when I run a simple test on helium atom, I get the error message below. I really don’t know what to make of it…
raceback (most recent call last):
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/bin/psi4”, line 269, in
exec(content)
File “”, line 26, in
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/driver.py”, line 492, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/procrouting/proc.py”, line 128, in select_mp2
return func(name, **kwargs)
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/procrouting/proc.py”, line 3082, in run_dfmp2
ref_wfn = scf_helper(name, **kwargs) # C1 certified
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/procrouting/proc.py”, line 1278, in scf_helper
base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option(‘BASIS’))
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/p4util/python_helpers.py”, line 113, in pybuild_wavefunction
basis = core.BasisSet.build(mol, “ORBITAL”, basis)
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/p4util/python_helpers.py”, line 74, in pybuild_basis
bs, basisdict = qcdb.BasisSet.pyconstruct(mol.to_dict(),
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/qcdb/molecule.py”, line 1605, in _raw_to_dict
compare_molrecs(validated_molrec, molrec, 6, ‘to_dict’, forgive=forgive, verbose=0)
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/qcdb/psiutil.py”, line 246, in compare_molrecs
compare_dicts(xptd, cptd, tol, label, forgive=forgive, verbose=verbose)
File “/global/common/software/m3011/psi4-1.2.1/psi4-1.2.1-install/lib//psi4/driver/qcdb/psiutil.py”, line 153, in compare_dicts
raise ImportError(""“Install deepdiff. conda install deepdiff -c conda-forge or pip install deepdiff“””)
ImportError: Install deepdiff. conda install deepdiff -c conda-forge or pip install deepdiff