- 30 Dec, 2014 1 commit
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Jason Swails authored
the System. The System inspects all of its forces and calls usePeriodicBoundaryConditions -- it reports 'true' if at least one of its Forces returns 'true' for usesPeriodicBoundaryConditions. The default Force implementation is to raise an exception (NotImplementedError). The System implementation will return true if at least one of its Forces returns 'true' for usesPeriodicBoundaryConditions, _regardless_ of whether or not one or more of the forces does not implement the method. If at least one of the forces does not implement usesPeriodicBoundaryConditions and all forces return false, an OpenMMException is thrown.
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- 26 Dec, 2014 3 commits
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Jason Swails authored
/usr/local/openmm/include/openmm/CustomHbondForce.h:477:25: warning: field 'p3' will be initialized after field 'parameters' [-Wreorder] p1(p1), p2(p2), p3(p3), parameters(parameters) { ^ I believe that the initializer is supposed to assign variables in the same order they're declared in the class definition (not the same order they're defined in the constructor argument list. -
peastman authored
Fix typo.
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Jason Swails authored
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- 25 Dec, 2014 1 commit
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peastman authored
Fix small bug in `simtk.unit` related to mutable sequences.
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- 18 Dec, 2014 3 commits
- 08 Dec, 2014 3 commits
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Jason Swails authored
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Jason Swails authored
found in doctests.py (and quite a bit more, too)
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Jason Swails authored
are NOT numpy arrays.
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- 06 Dec, 2014 1 commit
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Jason Swails authored
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- 04 Dec, 2014 2 commits
- 03 Dec, 2014 6 commits
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peastman authored
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peastman authored
Modified packaging scripts so that we no longer install Python into lib
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 02 Dec, 2014 1 commit
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John Chodera (MSKCC) authored
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- 26 Nov, 2014 5 commits
- 19 Nov, 2014 11 commits
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peastman authored
Updated instructions on running the test installation script
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peastman authored
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peastman authored
Conda testing
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Jason Swails authored
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Jason Swails authored
run_tests to TestingError so users only ever have one exception to catch.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
SyntaxWarning otherwise). So move those imports back to the module level and save any error messages for when the tests are actually run (if ever). python -m simtk.testInstallation runs the tests, whereas python -c "import simtk.testInstallation" does not.
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Jason Swails authored
import of the new testInstallation module and a command to run the tests. This way, we only have one place where we need to maintain this code, yet the current workflow of "run testInstallation.py" still works.
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Jason Swails authored
Also copy the test PDB file to the data/ directory, since we rather need it...
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peastman authored
Workaround for CUDA bug
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- 18 Nov, 2014 3 commits