First few fixes for explicit interactions.
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.
fixed a compile bug for PGI
fixing compilation bugs on gcc-4.4
added an INSTALL file, using svn2cl to get the ChangeLog target
Added "doc" build target.
fixing install permissions
removed a directory
cleaning up build cruft
fixing the build system
update for cmake build and install
OK, we need these directories for the build.
removing build cruft
migrating Doxyfile to a more sensible location, removing old build cruft
removing old build cruft
cleaning up cruft
removing cruft from build system
changing build process
fixing a link order problem
fixed cmake build system for single and parallel targets
cleaning up the development branch a bit, removing cruft, etc.
indenting fix
Updated antlr, fixed a clang compilation bug, removed a warning message
cleaning up configure script & readme
cleaning up the configure script
updating gengetopt runs
Merging changes from old branch into development branch
ifstrstream in Cmake
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.
Cmake fixes and updates.
Adding RepulsivePower interaction to development branch.
Adding RepulsivePower interaction to the development branch
Build fixes for qhull 2011, fixes for compilation with PGI.
Added sample files for argon: 1000, 10000, 75000.
Fixing cutoff groups
Updated scalability of OpenMP threads.
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
First OpenMP version.
good bye fortran!
Fortran begone!
removed spurious prints, fixed one bug, but there's still a parallel problem
Completing the Fortran removal project. Fixes for compilation with clang / llvm, debugging, removing code that we'd never used.
Updated: Build neighbor list method with frequency counter. Additional parameter to md file.
Updated ordered neighbor list generation.
Debugging mainly
Adding initial OpenMP support using new neighbor lists.
Branching from main development branch to OpenMP dev version at dev branch 1593
test
test
Efficiency fix
more bug fixes
Fixing some parallel bugs
fixed one MPI bug, working on another
Fixes
bug fixes
bug fixes.
Bug squashing
Well, the potential energy values are still garbage, but the LJ sample runs.
bug fixes
Forgot Grid3d
bug fixes (not done yet)
bug fixes
migrating cutoff information from InteractionManager to ForceManager
more parallel fixes
Forgot some headers and other files
Added Atypes to new C++ force decomposition.
More fixes
A few more fixes for the missing routines
Added neighbor list check, and migrated skinThickness into ForceDecomposition (and out of the InteractionManager). Removed a spurious inline.
Fixed some busted stuff in buildNeighborList
changes for cell linked lists
For efficiency, pointers instead of objects will be passed during main force loop.
More fortran removal, and trimming out unused code
Fortran removal
More changes for parallel
more fortran removal
a few more tweaks We're getting somewhat closer to deleting fortran.
more minor changes to help build
closer to a real force loop
still busted, but much progress
More modifications for paralllel rewrite
working on communicators
changes for new parallel architecture
Starting a Parallel architecture
Adding parallel classes...
forgot one method
compiles, builds and runs, but is very slow
Well, it compiles and builds, but still has a bus error at runtime.
getting closer to compiling
One more fortran file that we don't need:
Added MAW to the C++ side, removed a whole bunch more fortran.
Moved switching functions and force options over to the C++ side, and removed them from Fortran.
fixes
Doesn't build yet, but getting much closer...
removing group-selective cutoff cruft
Less busted than it was on last check-in, but still won't completely build.
The C++ side now compiles. Moving on to doForces
Changes to remove more of the low level stuff from the fortran side.
Many changes, and we're not quite done with this phase yet.
Starting migration of Morse to C++
More fixes for cmake.
Fixed case typos in cmake.
Different version of FindOpenBabel that actually works.
Somewhat working cmake build system now. Does not yet build a parallel target. Builds all non-mpi programs.
Needed by openbabel macro.
Fixing headers. They are now .hpp files.
Removed .h files. They are .hpp files committed yesterday.
Adding exception and reporting mechanism from ProtoMol to OpenMD.
Adding debugging and tracing tools from protomol to openmd.
Adding some error reporting and debuging code to OpenMD. This code is borrowed from ProtoMol.
Migrating Sutton-Chen from Fortran over to C++
Converting Sticky over to C++
removing cruft
Added GB module to the C++ side, got rid of it on the fortran side.
Fixed a bug in EAM. Seems to work now!
fixed phi mixing
no longer segfaults
Added EAM. Still segfaults but compiles.
busticated EAM
fixed some destructor bugs dealing with the TypeContainers
Added CubicSpline class to replace our interpolation F90 module
fixing c/fortran bugs
fixing calls
Added nonbonded directory. Compiles, links, runs, but gives incorrect answer.
builds
attempts at c++->fortran linkage. Still busticated.
added nonbonded directory
well, it compiles, but still segfaults
Adding stuff for cmake
Creating busticated version of OpenMD
Standard project directories initialized by cvs2svn.