Closed ctk3b closed 7 years ago
Are the CI tests failures expected at this point?
They are not and look like legitimate errors. I'll look into this tonight.
To recap, currently, the CI runs all of the conversions in test_all.py
but without energy comparisons. Those should not be raising any errors even if they may produce output with non-matching energy.
Reasonable level of checking to do for now. I'm going to try to check in some energy checking things tonight. I think I've debugged most of the issues with Xubo Lin's files.
OK, submitted a PR that should resolve some of the issues (perhaps not all yet).
Did you push this to your fork?
Should be submitted as a PR (https://github.com/ctk3b/InterMol/pull/1) to your energies branch.
Ah got it. Apparently I don't get notifications for that...
There were a few issues with the stress tests. I've fixed them locally - we'll see what Travis thinks.
@mrshirts could you double check me on this desmond fix? https://github.com/shirtsgroup/InterMol/pull/324/commits/6b6cf17f873926f50f68fd161a69d03c463ad862 The error that it was generating was
if 'HOH' in type:
> dHH = float(split[6])
E ValueError: could not convert string to float: 'HOH'
The desmond fix I implemented appears to be the issue raised here https://github.com/shirtsgroup/InterMol/issues/256
Ok CI seems to be fixed.
@mrshirts if you're ok with the Desmond fix mentioned above then I think this can be merged and we can get #308 merged as well
Sounds good. Can you think of any potential complications with "Install openmm instead of simtk.units"?
Since we only use simtk.units
, it should not be a problem. I think a good way to minimize external dependencies would be to just switch over to using the units package in parmed since we already require that as a dependency.
Also remove a few unused variables and fix stress test runs on Travis
Resolves #317