At the moment I cannot test locally out of the box. I did a <div

See also <a class="issue-link js-issue-link" data-error-text="Failed to load title" da

Was this fixed with PR <a class="issue-link js-issue-link" data-error-text="Failed to

If I <div class="snippet-clipboard-content notranslate position-relative overflow-

I fixed this in <a class="commit-link" data-hovercard-type="commit" data-hovercard-url

local test fails due to missing manifest/PyBOL about mdpow HOT 5 CLOSED

becksteinlab commented on August 11, 2024

local test fails due to missing manifest/PyBOL

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Comments (5)

orbeckst commented on August 11, 2024

See also #63.

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ianmkenney commented on August 11, 2024

I fixed it for travis, but this will still be a problem for local tests until the PyPi package is built; I'll work on that now.

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orbeckst commented on August 11, 2024

Was this fixed with PR #67 ?

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orbeckst commented on August 11, 2024

If I

pip install pybol

then I can run the tests

py.test -v mdpow

and it fails with

DEBUG:gromacs.core:gmx mdrun -c em.pdb -deffnm em -stepout 10 -v
__________________________________________________________ TestFEPScript.test_basic_run __________________________________________________________

self = <test_fep_script.TestFEPScript object at 0x10548c410>

    def test_basic_run(self):
        with in_dir(self.tmpdir.name, create=False):
            try:
                self._run_fep('water', 'benzene/')
            except Exception as err:
>               raise AssertionError('FEP simulations failed with exception:\n{0}'.format(str(err)))
E               AssertionError: FEP simulations failed with exception:
E               [Errno 1] Gromacs tool failed
E               Command invocation: gmx grompp -c /private/var/folders/qs/k07z49fh8xl6xd008k8wxhxr0000gp/T/tmpb9sqMl/benzene/Equilibrium/water/MD_NPT/md.gro -f md.mdp -pp processed.top -o md.tpr -n /private/var/folders/qs/k07z49fh8xl6xd008k8wxhxr0000gp/T/tmpb9sqMl/benzene/Equilibrium/water/solvation/main.ndx -p /private/var/folders/qs/k07z49fh8xl6xd008k8wxhxr0000gp/T/tmpb9sqMl/benzene/Equilibrium/water/top/pp_system.top -maxwarn 1

mdpow/tests/test_fep_script.py:38: AssertionError

Adding pybol to test_requires in setup.py does not automatically download it but I think that's ok.

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orbeckst commented on August 11, 2024

I fixed this in 321527f by using https://pypi.python.org/pypi/pytest-runner.

One can now do