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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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Use "readInputLines" to read PLUMED input #37

Closed raimis closed 4 years ago

raimis commented 4 years ago

Integrate the changes of https://github.com/plumed/plumed2/pull/583 to fix issue of the PLUME input parsing (https://github.com/plumed/plumed2/issues/571).

peastman commented 4 years ago

Looks great! What are test cases checking? Does it throw an exception without this fix?

raimis commented 4 years ago

Yes, if the parser fails, an exception is thrown during the context creation. I have added comments. Should I add something more?

peastman commented 4 years ago

I have added comments. Should I add something more?

No, that's fine. I just wanted to make sure. Thanks!

Your latest commit added a couple of unrelated changes that will cause problems. See my comments about them.

raimis commented 4 years ago

OK! Removed unrelated stuff.

peastman commented 4 years ago

Looks good, thanks!