fixed an uninitialized option bug, fixed gcc 4.6 compilation problems
Fixes for minimization
Units fix for electronic temperature, we also need to initialize dVdFq
Bug fixes for heat flux import
Adding more support structure for Fluctuating Charges.
Bugfixes (mostly related to particlePot and storageLayout).
Some fixes for DataStorage issues. Removed outdated zangle stuff that has been replaced by the more modern restraints.
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.
Moving silly stuff out of Stats and into Snapshot. Most of it should go into a not-yet-implemented FrameData class.
updated copyright notices
Build fixes for qhull 2011, fixes for compilation with PGI.
Fixing cutoff groups
Fixed a parallel bug in computing exclude lists. Added file versioning information in MD files. Still tracking down cutoff group bugs.
fixed an offset bug causing problems in MPI
removed spurious prints, fixed one bug, but there's still a parallel problem
Debugging mainly
test
test
Efficiency fix
more bug fixes
Fixes
bug fixes.
Bug squashing
bug fixes
bug fixes (not done yet)
bug fixes
migrating cutoff information from InteractionManager to ForceManager
more parallel fixes
Added Atypes to new C++ force decomposition.
More fixes
A few more fixes for the missing routines
For efficiency, pointers instead of objects will be passed during main force loop.
More changes for parallel
more fortran removal
a few more tweaks We're getting somewhat closer to deleting fortran.
closer to a real force loop
still busted, but much progress
More modifications for paralllel rewrite
changes for new parallel architecture
Well, it compiles and builds, but still has a bus error at runtime.
Changes to remove more of the low level stuff from the fortran side.
Migrating Sutton-Chen from Fortran over to C++
Converting Sticky over to C++
Added GB module to the C++ side, got rid of it on the fortran side.
no longer segfaults
builds
attempts at c++->fortran linkage. Still busticated.
well, it compiles, but still segfaults
Creating busticated version of OpenMD
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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