- 01 Oct, 2015 6 commits
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peastman authored
More optimizations to CPU platform
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peastman authored
Fix units of returned dipoles and quadrupoles from AmoebaMultipoleForce.
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Jason Swails authored
Now that I have my head on straight, that is.
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peastman authored
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Peter Eastman authored
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peastman authored
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- 30 Sep, 2015 4 commits
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peastman authored
Fix very irritating behavior on some Mac systems.
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peastman authored
Don't try to build tests if BUILD_TESTING is off
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Peter Eastman authored
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Jason Swails authored
Hard-code CC and CXX to clang for Macs, since gcc/g++ will *not* work with Anaconda, despite the fact that distutils will try to use them. System Python, homebrew, and MacPorts on Macs will always use clang, so this hack should always work and fix issues with users that have GCC installed from MacPorts or homebrew *and* Anaconda.
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- 29 Sep, 2015 21 commits
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peastman authored
Add a set of unit tests for unit handling in the core API.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
and DrudeLangevinIntegrator.
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Jason Swails authored
and VariableLangevinIntegrator
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Jason Swails authored
right). Add a test for AmoebaMultipoleForce.
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Jason Swails authored
- Remove API change for AmoebaAngleForce so it goes back to only taking degrees. Handle conversion via a pythonprepend (since stripUnits is done in C++ now). - Do the same thing for TorsionTorsionForce, since angles are in degrees again - Add AmoebaVdwForce and AmoebaWcaForce tests
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Jason Swails authored
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Jason Swails authored
work for the input variable type.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
cubic/quartic/pentic/etc. terms are NOT working for some reason.
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Jason Swails authored
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Jason Swails authored
expansion coefficients.
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Jason Swails authored
docstring says it should be (kJ/nm^2) -- the swig input generator had the inverse. Adds a test case for the AmoebaGeneralizedKirkwoodForce API.
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Jason Swails authored
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Jason Swails authored
angles are in degrees (unlike *every* other angle force out there), and stripUnits automatically reduces all angles to radians if they come in with units. The approach here is to *slightly* change the API, so that AmoebaAngleForce.addAngle interprets input angles <2*pi as radians, and >2*pi as degrees. This is heuristic, but should work in every case out in the wild so far. I've also updated the documentation to reflect this behavior, and fixed the units attached to the return value of AmoebaAngleForce.getAngleParameters() to return degrees instead of radians.
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Jason Swails authored
AmoebaBondForce.
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Jason Swails authored
Turns out CustomManyParticleForce is broken when adding per-particle parameters with units.
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Jason Swails authored
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Jason Swails authored
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- 28 Sep, 2015 4 commits
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peastman authored
Fixed a failing test case under Visual Studio
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Peter Eastman authored
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peastman authored
Further optimizations to CPU platform
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peastman authored
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- 25 Sep, 2015 4 commits
- 24 Sep, 2015 1 commit
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peastman authored
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