Updated some of the root-level text files for 2.3 release
added a skipToken function to StringTokenizer, and used this to remove some silly warnings on compilation.
Fixes for warning messages, added flags to help debugging.
Performance improvements, Removed CutoffPolicy
Fixes to HullFinder (and by extension to RNEMD) for getSurfaceArea() call. Adding Multipass Correlation Function (unused right now).
Added Geometric HBond StaticProps module.
Starting to get ready for 2.3 release. Separating type parsers from io routines. Fixing old samples to use newer syntax.
Removed Eigen stuff that we weren't using
Added a check for NumPy in the cmake configuration stage
Added a vcorr2spectrum script to simplify the task of computing spectra
First checkin of the second contact angle method for sequentialProps.
Added a surface diffusion analyser to staticProps
Adding Contact Angle analyzer.
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.
Added Radial and Z-projected velocity autocorrelation functions Started to add SequentialProps program Mucking about with angular restraint potentials
Fixes for restraints, renaming of UniformField
Fix for dynamically linking with qhull
Changes to include the volume-resolved tetrahedrality parameter.
Added mdShrink utility
Added NPA integrator
Added a script to compute dielectric constants
Added Frequency Fluctuation Correlation Function
Added the MultipoleSum
Added NitrileFrequencyMap module to staticProps
Added the ConstraintWriter
* 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
Revision string moves to its own cpp file that is compiled, and out of a defined string. This will make it a bit easier to migrate to git when the time comes.
Link ordering issue for FluctuatingChargeForces
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
Forgot a few things in the makefile
Updated a builder sample and fixed install of icosahedralBuilder
Added OH bond time correlation function
Forgot the parallel changes in Electrostatics
Added Legendre Correlation function (as a function of Z), working on architecture for Ewald Fixed some bugs in FlucQ
MERGE OpenMD development 1783:1878 into trunk
Added Release tag if subversion is not found
Adding the selection correlation function, fixing a sample directory
Added extra copies of the libraries to the linker lines so that the Distance finder can be resolved
Fixed a scripting bug in the samples
Parallel fixes for selection syntax (e.g. DistanceFinder).
Windows fixes
Various Windows compilation fixes
MERGE OpenMD development branch 1465:1781 into trunk
Adding an electric field and the architecture for external perturbations. Fixing a bug in MultipoleAtomTypesSectionParser.
Various fixes required to compile OpenMD with the MS Visual C++ compiler
Added Fluctuating Charge Langevin propagator, and made it the default fixed some errors on the one-center slater coulomb integrals, and some parameters in PhysicalConstants.
added a line to CMakeLists for the TetrahedralityParamZ module
fixing some bugs, adding Shake
added a minimizer parsing block
new goodness
Reorganized source directories, added RNEMD and flucQ blocks for options parsing.
Fixed compilation issues
Individual ForceField classes have been removed (they were essentially all duplicates anyway). ForceField has moved to brains, and since only one force field is in play at any time, the ForceFieldFactory and Register methods have been removed.
Adding fluctuating charges, still a work in progress
Updating the build
Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
Use the static version of the qhull library.
Fixing some bugs in the CMakeLists file
Added files for fcc and pentagonal nanorod builders. Updated runMe in samples/builders to include nanorod builders.
Simplifying build process
tweaking build process
Updating build process, copyright, and publications.
Doing some work to simplify cmake build process
Some fixes for CMake and single precision builds
Replacing most of the C-code with C++ code, and migrating the config.h file into the PROJECT_BINARY_DIR so that we can have multiple builds on the same architecture.
added an INSTALL file, using svn2cl to get the ChangeLog target
Added "doc" build target.
fixing install permissions
fixing the build system
changing build process
fixed cmake build system for single and parallel targets
Cmake fixes and updates.
More fixes for cmake.
Somewhat working cmake build system now. Does not yet build a parallel target. Builds all non-mpi programs.
Adding stuff for cmake
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