I recently installed psi4 on a desktop ubuntu machine, and got through the compilation/build process with no alarming error messages or showstopping warnings. When I ran the test suite, my build only failed one test: the scf-coverage test. Based on my inspection of the log file (copied below) it appears to have failed it by getting the wrong energy in the tenths place.
I’ll expose my unfamiliarity with quantum chemistry software in general here, but to me this test looks like several SCF calculations with different small systems. It seems hard for the test to have gone wrong if all the other tests went right, because of this (presumably many other tests use an SCF solver…). Is there something else that could be wrong here? If my build is somehow flawed, what steps should I take to correct the flaw?
Below is a record of the command I ran and the logfile it produced. I didn’t think copying the block of text that said my build passed every other test but this one would be useful, but I would be happy to supply whatever additional information is deemed necessary. Thanks for your help!
$ ctest -I 352,352 -j 6
Test project /home/louis/psi4/objdir
Start 352: scf-coverage
1/1 Test #352: scf-coverage …***Failed 0.80 sec
0% tests passed, 1 tests failed out of 1
Label Time Summary:
psi = 0.80 sec (1 test)
scf = 0.80 sec (1 test)
Total Test time (real) = 1.28 sec
The following tests FAILED:
352 - scf-coverage (Failed)
Errors while running CTest
$ cat Testing/Temporary/LastTest.log
Start testing: Sep 25 15:43 EDT
352/367 Testing: scf-coverage
352/367 Test: scf-coverage
Command: “/usr/bin/python2.7” “/home/louis/psi4/tests/runtest.py” “/home/louis/psi4/tests/scf-coverage/input.dat” “/home/louis/psi4/objdir/testresults.log” “false” “/home/louis/psi4” “false” “/home/louis/psi4/objdir/tests/scf-coverage/output.dat” “/home/louis/psi4/objdir/stage/usr/local/psi4/bin/psi4” “/home/louis/psi4/objdir/stage/usr/local/psi4/share/psi4” "/home/louis/psi4/objdir/stage/usr/local/psi4/lib/“
"scf-coverage” start time: Sep 25 15:43 EDT
Lithium anion stability...........................................PASSED
Water Perturb Y RHF: computed value (-81.2791727) does not match (-81.3546428) to 6 digits.
Traceback (most recent call last):
File “/home/louis/psi4/objdir/stage/usr/local/psi4/bin/psi4”, line 260, in
File “”, line 49, in
File “/home/louis/psi4/objdir/stage/usr/local/psi4/lib//psi4/driver/p4util/util.py”, line 226, in compare_values
TestComparisonError: Water Perturb Y RHF: computed value (-81.2791727) does not match (-81.3546428) to 6 digits.
Exit Status: infile ( 1 ); autotest ( None ); sowreap ( None ); overall ( 1 )
Test time = 0.80 sec
“scf-coverage” end time: Sep 25 15:43 EDT
"scf-coverage" time elapsed: 00:00:00
End testing: Sep 25 15:43 EDT
psi = 0.80 sec
scf = 0.80 sec