Fixed a closing brace bug
Starting to add support for UniformGradient. Changed Vector3d input type to a more general std::vector<RealType> input. This change alters RNEMD and UniformField inputs.
Fixes for compilation with PGI compilers
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals * Added the ability to specify non-bonded constraints in a molecule * Added the ability to do selection offsets in the pAngle staticProps module
Fixed a few MPI issues that were triggered in mpich.
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
fixed a bug in the temperature profile calculation
Fixing the angular momentum printout bug
Angular velocity fix in RNEMD
Some MPI include re-ordering to work with the Intel MPI implementation.
Test to see if we can eliminate a bug in MPI runs involving RNEMD.
MERGE OpenMD development 1783:1878 into trunk
Fixed a bug when the bins have no objects in them.
Some parallel fixes for "select all" selection scripts. The distance finder selection, e.g. "select within(4.0, Au)", still needs work, however.
Cleaning up some warning messages on linux
switched to a base accumulator to make the hidden function warnings from the intel compiler go away.
Fixing a compilation issue on Windows
MERGE OpenMD development branch 1465:1781 into trunk
Various fixes for the RNEMD output.
Fixes to mdParser to handle vector assignments, fixes for VelocityVerletIntegrator deleting rnemd_ when it doesn't exist yet.
Tracking down a strange bug report. Fixing some output. Fixing some samples.
Cleaning up RNEMD log, adding XY area to Snapshot
Adding new RNEMD options and output file format
Code readability updates.
Refactored Snapshot and Stats to use the Accumulator classes. Collected a number of methods into Thermo that belonged there.
Reorganized source directories, added RNEMD and flucQ blocks for options parsing.
resolved
Bug fixes for heat flux import
Merging Shenyu's RNEMD changes from openmd-1 into the development branch.
updated copyright notices
Merging changes from old branch into development branch
Splitting out ifstrstream into a header and an implementation. This means that much of the code that depends on it can be compiled only once and the parallel I/O is concentrated into a few files. To do this, a number of files that relied on basic_ifstrstream to load the mpi header had to be modified to manage their own headers.
Creating busticated version of OpenMD
Adding property set to svn entries
Merging changes skipped in working copies of OOPSE into the OpenMD tree, fixing make install
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
added RNEMD scaling
Parallel version of RNEMD
Bug fixes and sanity checks for RNEMD (nBins should be even), check to make sure we aren't selecting inappropriate numbers of integrable Objects
bug fix in DLM, added temperature profiles and uniform bins to RNEMD
Added a getStatus routine to check the temperatures
Bug fix
Debugging, but still unstable
fixed some bugs, added some logic to sort stuntdoubles
Adding options to RNEMD for selecting particular StuntDoubles
Added handlers to Integrator to call RNEMD at the right times. Added initialization to RNEMD to make sure values from the MD file are available.
Adding RNEMD
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