Creating busticated version of OpenMD
fixing atom2md and bringing it up to speed with OpenBabel 2.2.3
Merging changes skipped in working copies of OOPSE into the OpenMD tree, fixing make install
fixing make install process
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
missing shtool for build
Removing CGAL, cleaning up ac-tools directory
fixing mpi configure
Fixed a bug in QHULL autoconf logic
integrators/Makefile needs to be created
fixed compile flags for mac
fixing configure process
updating configure process
fixing a configure script error
Removed older version of openbabel from our code. We now have a configure check to see if openbabel is installed and then we link to the stuff we need. Conversion to OOPSE's md format is handled by only one application (atom2md), so most of the work went on there. ElementsTable still needs some work to function in parallel.
Changes to optimization flags.
Define USE_QHULL.
New configure
Added CGAL test
Added configure for CGAL.
Added m4 file for qhull
Fixed more bugs and removed more CGAL.
Removed CGAL from OOPSE and replaced it with qhull.
fixed a configuration error
Changes to nanorod builder for new dump format. Changes to configure to test for new version of cgal.
oops with the affineScale
changing configure script to process the new utilities
Massive changes preparing for release of OOPSE-4: The main difference is that the new MD file format (.md, .dump, .eor) now contains meta-data information along with the configuration information.
added perl substitution for affineScale script
Fixed a bug in the fftw part of the configure script.
removed icc from C++ search lines, did some formatting work on GB module, mucked around with a GB example
added mpi compilers, demoted pg compilers after pathscale
more changes
more changes for MPICH with profiling libraries required
MPI stuff
fixes for Hydrodynamics
Adding single precision capabilities to the fortran side
adding --enable-single to configure script
Getting fortran side prepped for single precision...
zlib fixes
Autoconf fixes for FFTW. Multiple FFTW version support.
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finding ifort arguments that won't die under two different versions of the intel fortran compiler
Adding spherical boundary conditions to LD integrator
Many performance improvements
Added status module to simParallel for error reporting.
changed compiler search order
added some missing checks for header files (particularly zlib.h)
autoconf modernization and cruft-removal
changed __FUNCTION__ to __func__ to match C99 standard, and then added an autoconf test to check for __func__ usability. Changed some default compile flags for the Sun architecture
added the STL check
Adding checks for various features used by ANTLR
added some checks for pathscale compiler
added pathscale
added check for egrep (grep -E) needed for new build of libOOPSE.a
added checks for some functions to configure script
Adding some checks for OpenBabel code
added check for zlib in configure
fixed ACX_MPI to ignore some text error messages from pathscale compiler
Jedi mind-trick warning messages have been added to make users ignore CGAL.
configure now searches for perl to use with filepp
added CGAL checks
SPRNG eradication project
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bugfixing residentMem
bugfixes for residentMem on LINUX
modifications to estimate memory in use by other processes autoconf fixes ps syntax checking config.h file cleaning
ps niceness
ps strangeness
adding supprot for physmem
more fixes for gnugetopt
fixing for gnugetopt
Fortran/C++ interface de-obfuscation project appears to be complete! Woo hoo!
Changed optimization flags for XLF and XLC.
more build fixes
cleaning up build process
A few minor build changes
updates
starting a configure version
Import of OOPSE v. 2.0