Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Tests look for the program mopac when the mopac package installs the program mopac7 #381

Closed
yurivict opened this issue Nov 14, 2022 · 3 comments

Comments

@yurivict
Copy link

Describe the bug

SKIPPED [1] qcengine/tests/test_harness_canonical.py:63: Program 'mopac' not found.
$ pkg info -l mopac
mopac-7.1.15_8,1:
	/usr/local/bin/mopac7
	/usr/local/include/mopac7/libmopac7.h
	/usr/local/lib/libmopac7.a
	/usr/local/lib/libmopac7.so
	/usr/local/lib/libmopac7.so.1
	/usr/local/lib/libmopac7.so.1.0.13
	/usr/local/libdata/pkgconfig/libmopac7.pc
	/usr/local/libexec/mopac7
	/usr/local/share/examples/mopac/test/1scf.dat
	/usr/local/share/examples/mopac/test/elements.dat
	/usr/local/share/examples/mopac/test/force.dat
	/usr/local/share/examples/mopac/test/geometry.dat
	/usr/local/share/examples/mopac/test/keys.dat
	/usr/local/share/examples/mopac/test/nch34+.dat
	/usr/local/share/examples/mopac/test/oldgeo.dat
	/usr/local/share/examples/mopac/test/paras.dat
	/usr/local/share/examples/mopac/test/test_cos.dat
	/usr/local/share/examples/mopac/test/test_ef_.dat
	/usr/local/share/examples/mopac/test/test_gre.dat
	/usr/local/share/examples/mopac/test/test_pol.dat
	/usr/local/share/licenses/mopac-7.1.15_8,1/GPLv2+
	/usr/local/share/licenses/mopac-7.1.15_8,1/LICENSE
	/usr/local/share/licenses/mopac-7.1.15_8,1/catalog.mk

FreeBSD 13.1

@loriab
Copy link
Collaborator

loriab commented Nov 15, 2022

The QCEngine harness is meant to work with the new MolSSI version of mopac, https://github.com/openmopac/mopac . I just checked and at least the conda package produces bin/mopac. Perhaps BSD packages a previous version?

@yurivict
Copy link
Author

Yes, that was it. I've just updated the FreeBSD port.
Most other distros still use the ancient mopac7.

@yurivict
Copy link
Author

Thank you!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants