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Description of problem: Trying to use PyQuante I ran the tests in folder /usr/share/PyQuante/Tests. Results in 6 failed tests. Version-Release number of selected component (if applicable): PyQuante-1.6.3-2.fc12.x86_64 How reproducible: every time Steps to Reproduce: 1. cd /usr/share/PyQuante/Tests 2. ./runalltests.py Actual results: Ran 19 tests in 153.139s FAILED (failures=6) Expected results: No failure Additional info: Here is the total output : ./runalltests.py ricks_unit failed! Energy of H2 (using Gaussians) close to -1.08? ... ok Energy of He (using Gaussians) close to -2.855? ... ok Energy of He/DFT close to -2.82? ... ok Energy of H2O close to -76.011751? ... ok Energy of H2O (Mindo) close to -48.825159? ... ok Energy of OH (Mindo) close to 18.128? ... ok Energy of H2O (DFT) close to -75.896499? ... FAIL Energy of Ne (using Gaussians) close to -128.474406? ... ok Energy of NO (UHF) close to -129.247769? ... SCF Iteration: 0 Starting Energy: 0.0 SCF Iteration: 1 Starting Energy: -117.933971115 SCF Iteration: 2 Starting Energy: -122.61391933 SCF Iteration: 3 Starting Energy: -125.677485149 SCF Iteration: 4 Starting Energy: -127.379490091 SCF Iteration: 5 Starting Energy: -128.286531859 SCF Iteration: 6 Starting Energy: -128.757608089 SCF Iteration: 7 Starting Energy: -128.998943553 SCF Iteration: 8 Starting Energy: -129.121711354 SCF Iteration: 9 Starting Energy: -129.183946308 SCF Iteration: 10 Starting Energy: -129.215448895 SCF Iteration: 11 Starting Energy: -129.231391374 SCF Iteration: 12 Starting Energy: -129.239464491 SCF Iteration: 13 Starting Energy: -129.243558297 SCF Iteration: 14 Starting Energy: -129.245638754 SCF Iteration: 15 Starting Energy: -129.246699386 SCF Iteration: 16 Starting Energy: -129.247242567 SCF Iteration: 17 Starting Energy: -129.247522582 SCF Iteration: 18 Starting Energy: -129.247668336 SCF Iteration: 19 Starting Energy: -129.247745308 SCF Iteration: 20 Starting Energy: -129.247786843 SCF Iteration: 21 Starting Energy: -129.247809983 SCF Iteration: 22 Starting Energy: -129.247823471 ok Energy of H2 first excited state (CIS) close to -0.645236? ... ok Energy of H2 (MP2) close to -1.111591861694? ... ok Energy of H2 (DFT) close to -1.132710? ... FAIL Energy of LiH (DFT) close to -7.813809? ... FAIL Energy of H atom (DFT) close to -0.4415033? ... FAIL Energy of Li atom (DFT) close to -7.3321? ... ok Energy of NO (DFT) close to -128.897264? ... FAIL Energy of H2/FT/DFT close to -1.132473? ... ok Energy of Li/FT/DFT close to -7.349422? ... FAIL Energy of Be/OEP close to -7.98? ... ok ====================================================================== FAIL: Energy of H2O (DFT) close to -75.896499? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/h2o_dft.py", line 29, in runTest self.assertInside(E, energy, 1e-4) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -75.850011843246946 != -75.896499000000006 (+-0.0001) ====================================================================== FAIL: Energy of H2 (DFT) close to -1.132710? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/h2_dft.py", line 41, in runTest self.assertInside(E, energy, 1e-6) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -1.132797140738119 != -1.1327100000000001 (+-9.9999999999999995e-07) ====================================================================== FAIL: Energy of LiH (DFT) close to -7.813809? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/lih_dft.py", line 53, in runTest self.assertInside(E, energy, 1e-5) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -7.8115043683958216 != -7.813809 (+-1.0000000000000001e-05) ====================================================================== FAIL: Energy of H atom (DFT) close to -0.4415033? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/h_dft.py", line 19, in runTest self.assertInside(E, energy, 1e-8) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -0.44150630777939293 != -0.44150329999999999 (+-1e-08) ====================================================================== FAIL: Energy of NO (DFT) close to -128.897264? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/no_dft.py", line 28, in runTest self.assertInside(E, energy, 1e-4) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -121.50179646771156 != -128.89726400000001 (+-0.0001) ====================================================================== FAIL: Energy of Li/FT/DFT close to -7.349422? ---------------------------------------------------------------------- Traceback (most recent call last): File "/usr/share/PyQuante/Tests/li_ft_dft.py", line 23, in runTest self.assertInside(E, energy, 1e-6) File "/usr/share/PyQuante/Tests/sciunittest.py", line 8, in assertInside raise self.failureException, (msg or '%r != %r (+-%r)' % (first, second, error)) AssertionError: -7.3494287928978865 != -7.3494219999999997 (+-9.9999999999999995e-07) ---------------------------------------------------------------------- Ran 19 tests in 153.139s FAILED (failures=6) It seems that it need to be reported upstream and also where is the ricks_unit ?
Hi, I reported this back when I packaged PyQuante. The reason why the results differ is that the tests were changed to use a different grid to evaluate the DFT exchange-correlation. There hasn't been a new release in some time (a couple of years!), but things are moving now and bringing some quite important improvements, such as faster integral evaluation.
Hi, thanks for this fast answer and I am waiting for improvements. Thanks. Do this bug needs to be still open as it is not a real bug ?
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This is still in F13. Did not install F14 yet. Need upstream updates or deletion from repositories...
The reason why I haven't updated the package is that no stable releases have been made. I just asked the upstream mailing list whether there are any plans on making a newer release. As to this problem, there is still some heavy work going on in the development branch on the DFT grids (Rick Muller is trying to make spin polarized grids working). Well, I guess I'll use an svn snapshot for now. Although the code is still a bit experimental, a newer release helps a lot.
PyQuante-1.6.3-5.174svn.fc14 has been submitted as an update for Fedora 14. https://admin.fedoraproject.org/updates/PyQuante-1.6.3-5.174svn.fc14
PyQuante-1.6.3-5.174svn.fc13 has been submitted as an update for Fedora 13. https://admin.fedoraproject.org/updates/PyQuante-1.6.3-5.174svn.fc13
It works. Thanks
PyQuante-1.6.3-5.174svn.fc13 has been pushed to the Fedora 13 testing repository. If problems still persist, please make note of it in this bug report. If you want to test the update, you can install it with su -c 'yum --enablerepo=updates-testing update PyQuante'. You can provide feedback for this update here: https://admin.fedoraproject.org/updates/PyQuante-1.6.3-5.174svn.fc13
PyQuante-1.6.3-5.174svn.fc13 has been pushed to the Fedora 13 stable repository. If problems still persist, please make note of it in this bug report.
PyQuante-1.6.3-5.174svn.fc14 has been pushed to the Fedora 14 stable repository. If problems still persist, please make note of it in this bug report.