Gcp module tests fail


All my tests fail besides 5 at the end for the gcp module.

The following tests FAILED:
        478 - gcp-pbeh3c (Failed)
        479 - gcp-hf3c (Failed)
        480 - gcp-hf3c-gradient (Failed)
        481 - gcp-hf3c-hessian (Failed)
        482 - gcp-dft-custom-hybrid (Failed)

However I cannot understand the trace as it itself doesn’t really understand it:

479/483 Testing: gcp-hf3c
479/483 Test: gcp-hf3c
Command: "/Users/brian/anaconda3/bin/python3.8" "/Users/brian/tools/psi4-1.5/tests/runtest.py" "/Users/brian/tools/psi4-1.5/tests/gcp/hf3c/input.dat" "/Users/brian/tools/psi4-1.5/build/testresults.log" "false" "/Users/brian/tools/psi4-1.5" "false" "/Users/brian/tools/psi4-1.5/build/tests/gcp/gcp-hf3c/output.dat" "/Users/brian/tools/psi4-1.5/build/stage/bin/psi4" "/Users/brian/tools/psi4-1.5/build/stage/share/psi4" "/Users/brian/tools/psi4-1.5/build/stage/lib/"
Directory: /Users/brian/tools/psi4-1.5/build/tests/gcp/gcp-hf3c
"gcp-hf3c" start time: Dec 28 01:02 EST
rxn  HF-3c            HF-3c [kc] orca     err        : gcp      d3       hf      
Traceback (most recent call last):
  File "/Users/brian/tools/psi4-1.5/build/stage/bin/psi4", line 333, in <module>
  File "<string>", line 70, in <module>
  File "/Users/brian/tools/psi4-1.5/build/stage/lib/psi4/driver/qcdb/molecule.py", line 1314, in run_dftd3
    jobrec = qcng.compute(resinp, 'dftd3', raise_error=True)
  File "/Users/brian/tools/psi4-1.5/build/stage/lib/qcengine/compute.py", line 91, in compute
    output_data = executor.compute(input_data, config)
  File "/Users/brian/tools/psi4-1.5/build/stage/lib/qcengine/programs/dftd3.py", line 79, in compute
    output_model = self.parse_output(dexe["outfiles"], input_model)
  File "/Users/brian/tools/psi4-1.5/build/stage/lib/qcengine/programs/dftd3.py", line 208, in parse_output
    raise UnknownError(

qcengine.exceptions.UnknownError: Unsuccessful run. Check input, particularly geometry in [a0]. Model: Model(method='hf3c', basis='(auto)')

Built with bigSur clang and conda.


As a sanity check, make sure which dftd3 and which gcp give quantum chemistry programs. I think there’s one of the addons that’s a system command on some architecture. If that was present, it’d make the gcp tests run and fail.

Yea my gcp is for Google Cloud Platform. Where is the gcp (binary?) installed if which dftd3 gives anaconda path and build command was:

cmake .. \
   -DCMAKE_INSTALL_PATH="/usr/local/psi4" \
   -DCMAKE_PREFIX_PATH="/usr/local/externals/install-libint" \
   -DMAX_AM_ERI=6 \
   -DENABLE_gdma=ON \
   -DOpenMP_LIBRARY_DIRS=/usr/local/Cellar/libomp/12.0.1 \

Oh you are the Author of gCP! Thank you. Still need to figure it out but I will get it. Interestingly gCP also runs my Google Cloud Platform binary so that is weird :confused:

Just installed with conda but same error as above. I do get this though. I vaguely don’t remember getting this before:

Printing out the relevant lines from the Psithon --> Python processed input file:
    core.set_global_option("REFERENCE", "rks")
    core.set_global_option("DFT_RADIAL_POINTS", 99)
    core.set_global_option("DFT_SPHERICAL_POINTS", 770)
    core.set_global_option("DFT_BLOCK_SCHEME", "naive")
    core.set_global_option("SCF_TYPE", "direct")
--> edft = energy('hf3c/minix')
    compare_values(-127.718790886397, edft, 4, 'Ne: HF3c')   
    edft = energy('pbeh3c/def2-mSVP')
    compare_values(-128.695398806080, edft, 4, 'Ne: PBEh3c')   

Ok this is the reason. The binary doesn’t work from conda. I’ll just compile myself and see

$ gcp
dyld: Library not loaded: @rpath/libgfortran.3.dylib
  Referenced from: /Users/brian/anaconda3/bin/gcp
  Reason: image not found
zsh: abort      gcp

Got gcp to work but same errors as above. Here some more error from for example input file of hf3d-gradients:

    H 1 1.1
    H 1 1.1 2 109
    core.set_global_option("BASIS", "cc-pVDZ")
--> grad_fd = psi4.gradient("HF3C", dertype=0)
    grad = psi4.gradient("HF3c", dertype=1)
    compare_matrices(grad, grad_fd, 5, "HF3C fd gradient check")
    compare_matrices(ref, grad, 7, "HF3C analytical gradient check")

!                                                                                  !
!  Unsuccessful run. Check input, particularly geometry in [a0]. Model:            !
!     Model(method='hf3c', basis='(auto)')                                         !
!                                                                                  !