More edits for gcc warnings
Trying to eliminate some g++ warnings
Attempting to reduce g++ warnings
Got rid of unused variables and spurious warnings
Performance improvements, Removed CutoffPolicy
Added UniformGradient to perturbation list.
Fixed a selection issue in ParticleTimeCorrFunc, other whitespace stuff
Forgot to svn add the files. Additionally, examined the files where changes were committed that I didn't realize were going to be changed. Primary one to examine SimplePreprocessor, bufferSize=8192 instead of 1024... everything else was commented cerr/cout or line spacing issues
Added a surface diffusion analyser to staticProps
Fixes for restraints, renaming of UniformField
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
Removing vestiges of deprecated MPI:: namespace C++ MPI bindings
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
More ewald fixes, reporting reciprocal potential in stats.
Ewald fixes
debugging Ewald implementation
Fixed a few DumpWriter / FlucQ bugs. Still working on Ewald, updated Quadrupolar test structures.
Added Legendre Correlation function (as a function of Z), working on architecture for Ewald Fixed some bugs in FlucQ
Speedup tests
Speed!
Some performance improvements
Preparing for official 2.1 release (clean-up)
MERGE OpenMD development 1783:1878 into trunk
Odd bug for parallel simulations - when single-atom groups are row and column indexed, the self-self interaction was correctly eliminated in the force calculation, but not in the stress tensor calculation.
Fixed a bug in ForceManager and a compilation issue for cygwin
MERGE OpenMD development branch 1465:1781 into trunk
Fixed a clang compilation problem, added the ability to output particle potential in the dump files.
removing cruft (atom numbers, do_pot, do_stress) from many modules and force managers
mostly whitespace issues
Adding property set to svn entries
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
fixed thermo bug
Changes required for Inversions and Base Atom types. This will break OOPSE badly for a few days or so...
Checking in changes for Hefland moment calculations
fixed printing of memory available
Massive update to do virials (both atomic and cutoff-group) correctly. The rigid body constraint contributions had been missing and this was masked by the use of cutoff groups...
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Adding single precision capabilities to c++ side
Got rid of spurious printing out of junk
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
OptionSectionParser get compiled
Still had some globals toUpper problems - these changes should fix those...
fix an index mismathcing between c and fortran
Customized StatWriter is working
rewrite Globals
Fix to forceManager to pass potential array to fortran.
fixed an annoying mass ratio bug that results in simulation failure with massless particles
xemacs has been drafted to perform our indentation services
merging new_design branch into OOPSE-2.0
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