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2006-04-20 23:19 chrisfen |
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2006-05-17 14:54 gezelter |
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* configure, ac-tools/configure.in, make/Makefile.in, |
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src/UseTheForce/doForces.F90, |
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src/UseTheForce/DarkSide/neighborLists.F90, |
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src/UseTheForce/DarkSide/shapes.F90, |
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src/UseTheForce/DarkSide/simParallel.F90, |
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src/UseTheForce/DarkSide/simulation_interface.F90, |
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src/utils/definitions.F90: Adding single precision capabilities to |
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the fortran side |
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2006-05-17 11:10 gezelter |
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* configure, ac-tools/configure.in, src/config.h.in: adding |
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--enable-single to configure script |
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2006-05-17 10:37 gezelter |
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|
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* ac-tools/aclocal.m4, src/UseTheForce/doForces.F90, |
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src/UseTheForce/DarkSide/LJ.F90, src/UseTheForce/DarkSide/eam.F90, |
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src/UseTheForce/DarkSide/electrostatic.F90, |
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src/UseTheForce/DarkSide/electrostatic_interface.F90, |
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src/UseTheForce/DarkSide/gb.F90, |
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src/UseTheForce/DarkSide/lj_interface.F90, |
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src/UseTheForce/DarkSide/shapes.F90, |
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src/UseTheForce/DarkSide/sticky.F90, |
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src/UseTheForce/DarkSide/suttonchen.F90, |
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src/UseTheForce/DarkSide/suttonchen_interface.F90, |
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src/UseTheForce/DarkSide/switcheroo.F90, src/math/derfc.F90, |
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src/math/erfc.F90, src/utils/interpolation.F90: Getting fortran |
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side prepped for single precision... |
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2006-05-17 09:03 chrisfen |
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* samples/water/ssd-ion/ssdCl.md, |
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src/UseTheForce/DarkSide/electrostatic.F90: electrostatic |
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refinement |
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|
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2006-05-16 22:03 gezelter |
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* configure, ac-tools/OOPSE.m4, make/Makefile.in: zlib fixes |
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2006-05-16 15:38 gezelter |
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* configure, ac-tools/OOPSE.m4, ac-tools/config.guess, |
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ac-tools/config.sub, ac-tools/configure.in, ac-tools/install-sh, |
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ac-tools/missing, ac-tools/mkinstalldirs, make/Makefile.in, |
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src/config.h.in, src/applications/staticProps/Hxy.cpp, |
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src/applications/staticProps/Hxy.hpp, |
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src/applications/staticProps/StaticProps.cpp: Autoconf fixes for |
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FFTW. Multiple FFTW version support. |
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2006-05-15 21:06 gezelter |
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* README, configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
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make/Makefile.in, src/config.h.in, |
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src/applications/hydrodynamics/AnalyticalModel.cpp, |
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src/applications/hydrodynamics/AnalyticalModel.hpp, |
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src/applications/staticProps/Hxy.cpp, |
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src/applications/staticProps/Hxy.hpp, |
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src/applications/staticProps/StaticProps.cpp, |
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src/hydrodynamics/Ellipsoid.cpp, src/hydrodynamics/Ellipsoid.hpp, |
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src/hydrodynamics/Makefile, src/hydrodynamics/Shape.hpp, |
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src/hydrodynamics/Sphere.cpp, src/hydrodynamics/Sphere.hpp, |
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src/integrators/LDForceManager.cpp, |
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src/integrators/LDForceManager.hpp, src/math/SquareMatrix.hpp, |
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src/utils/HydroProps.hpp: [no log message] |
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2006-05-12 16:34 xsun |
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* src/applications/staticProps/: Hxy.cpp, Hxy.hpp, Makefile, |
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StaticProps.cpp, StaticPropsCmd.c, StaticPropsCmd.h: Changes to |
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calculate undulation spectrum |
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2006-05-09 20:44 tim |
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|
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* src/: applications/dump2Xyz/Dump2XYZ.cpp, |
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applications/dump2Xyz/Dump2XYZ.ggo, |
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applications/dump2Xyz/Dump2XYZCmd.c, |
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applications/dump2Xyz/Dump2XYZCmd.h, |
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applications/hydrodynamics/ApproximationModel.cpp, |
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visitors/AtomVisitor.cpp, visitors/AtomVisitor.hpp: adding a |
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gay-berne switch to Dump2XYZ |
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2006-05-05 12:58 gezelter |
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* src/UseTheForce/DarkSide/qpole.F90: Adding qpole |
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2006-05-05 09:34 tim |
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* ac-tools/aclocal.m4: finding ifort arguments that won't die under |
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two different versions of the intel fortran compiler |
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2006-05-03 08:15 chrisfen |
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* src/applications/randomBuilder/Makefile: missing makefile was |
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hanging up 'make clean' |
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2006-04-25 17:59 chuckv |
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* src/applications/randomBuilder/: randomBuilder.cpp, |
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randomBuilder.ggo, randomBuilderCmd.c, randomBuilderCmd.h: Added |
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random builder to cvs. |
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2006-04-25 17:54 chuckv |
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|
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* src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp: |
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Change in siminfo used in nanoparticleBuilder. |
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2006-04-25 17:30 chuckv |
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* make/Makefile.in: Added random builder |
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2006-04-25 17:29 chuckv |
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|
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* src/applications/simpleBuilder/: Makefile, randomBuilder.cpp, |
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randomBuilder.ggo, randomBuilderCmd.c, randomBuilderCmd.h: Added a |
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random builder to oopse. |
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|
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2006-04-25 08:35 gezelter |
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|
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* src/applications/hydrodynamics/: BeadModel.cpp, BeadModel.hpp, |
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ShapeBuilder.cpp, ShapeBuilder.hpp: Using OpenBabel element table |
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to pick vdw radii for hydrodynamics if the LJ sigma can't be found. |
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2006-04-24 21:09 gezelter |
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* configure, ac-tools/aclocal.m4, src/UseTheForce/DarkSide/LJ.F90, |
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src/applications/hydrodynamics/Hydro.cpp, src/brains/Register.cpp, |
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src/brains/SimCreator.cpp, src/brains/SimInfo.cpp, |
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src/brains/SimInfo.hpp, src/brains/Thermo.cpp, |
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src/brains/Thermo.hpp, src/integrators/LDForceManager.cpp, |
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src/integrators/LDForceManager.hpp, |
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src/integrators/LangevinDynamics.cpp, src/io/Globals.cpp, |
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src/io/Globals.hpp, src/primitives/StuntDouble.hpp: Adding |
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spherical boundary conditions to LD integrator |
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|
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2006-04-24 21:06 gezelter |
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|
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* src/applications/hydrodynamics/: BeadModel.cpp, ShapeBuilder.cpp: |
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Added EAM atom types to Hydro models |
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2006-04-21 15:02 chrisfen |
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* src/UseTheForce/DarkSide/eam.F90: put spline subroutines in the |
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EAM module |
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2006-04-21 14:32 chrisfen |
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|
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* ChangeLog, samples/shape/5CB.shape, samples/shape/8CB.shape, |
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samples/shape/C60.shape, samples/shape/C70.shape, |
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samples/shape/Makefile, samples/shape/Shapes.frc, |
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samples/shape/cholesterol.shape, samples/shape/ethylBenzene.shape, |
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samples/shape/linear.in, samples/shape/linear.md, |
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samples/shape/linear.shape, samples/shape/toluene.shape, |
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samples/thermoIntegration/liquid/ssde.md, |
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samples/thermoIntegration/solid/ssde.md, |
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samples/water/spce/spce.md, samples/water/ssd/ssd.md, |
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samples/water/ssd-ion/ssdCl.md, samples/water/ssde/ssde.md, |
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samples/water/ssdrf/ssdrf.md, samples/water/tip3p_ice/tp3.md, |
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samples/water/tip4p/tp4.md, src/UseTheForce/doForces.F90, |
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src/UseTheForce/DarkSide/LJ.F90: Removed sqrt splines and shape |
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stuff (doesn't work, so why was it in there?). Changed some of the |
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water samples to use shifted_force. Probably should set the |
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defaults to use the damped version now that we sped it up. |
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2006-04-20 22:19 chrisfen |
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* samples/water/spce/spce.md, |
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src/UseTheForce/DarkSide/electrostatic.F90: Electrosplines added... |
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< |
2006-04-20 17:02 chrisfen |
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2006-04-20 16:02 chrisfen |
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* samples/argon/500.md, src/UseTheForce/DarkSide/sticky.F90, |
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src/UseTheForce/DarkSide/switcheroo.F90: splined up sticky |
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2006-04-20 14:24 gezelter |
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2006-04-20 13:24 gezelter |
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* samples/metals/EAM/Au_bulk_voter.md, |
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samples/metals/Sutton-Chen/Au_bulk_SC.md, |
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src/utils/interpolation.F90: Complete rewrite of spline code and |
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everything that uses it. |
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2006-04-17 17:49 gezelter |
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2006-04-17 16:49 gezelter |
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* configure, ac-tools/aclocal.m4, samples/argon/500.md, |
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samples/metals/EAM/Au_bulk_voter.md, |
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src/mdParser/SimplePreprocessor.hpp, src/types/DataHolder.hpp, |
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src/utils/interpolation.F90: Many performance improvements |
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2006-04-15 22:51 chrisfen |
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2006-04-15 21:51 chrisfen |
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* configure, samples/argon/500.md, src/UseTheForce/doForces.F90, |
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src/UseTheForce/fSwitchingFunction.h, |
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src/UseTheForce/DarkSide/switcheroo.F90: added a cubic spline to |
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switcheroo |
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2006-04-15 17:58 chrisfen |
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2006-04-15 16:58 chrisfen |
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* src/utils/Makefile.in: Since status.F90 is used by |
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interpolation.F90, the former needs to be listed above the later in |
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the Makefile. |
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< |
2006-04-14 17:59 gezelter |
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> |
2006-04-14 16:59 gezelter |
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* src/utils/interpolation.F90: changed the interface a bit |
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< |
2006-04-14 17:49 gezelter |
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> |
2006-04-14 16:49 gezelter |
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* src/utils/interpolation.F90: added some logical flags |
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< |
2006-04-14 17:06 chrisfen |
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2006-04-14 16:06 chrisfen |
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* src/utils/interpolation.F90: Wiped the spline with derivatives |
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and corrected a boundary comparision error by eliminating the |
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check. This algorithm REQUIRES known first derivatives at the |
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endpoints. |
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2006-04-14 16:04 gezelter |
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2006-04-14 15:04 gezelter |
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* src/utils/: Makefile.in, interpolation.F90: bug fixes for |
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interpolation module |
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2006-04-14 15:57 gezelter |
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2006-04-14 14:57 gezelter |
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* src/utils/interpolation.F90: Heavily modified interpolation |
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module, also moved to "utils" |
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< |
2006-04-12 17:15 chuckv |
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2006-04-12 16:15 chuckv |
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* src/UseTheForce/DarkSide/interpolation.F90: Added interpolation |
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module. |
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2006-04-11 11:33 gezelter |
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> |
2006-04-11 10:33 gezelter |
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* src/applications/staticProps/: StaticProps.ggo, StaticPropsCmd.c, |
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StaticPropsCmd.h: [no log message] |
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< |
2006-04-03 11:37 chuckv |
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> |
2006-04-03 10:37 chuckv |
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* configure, ac-tools/aclocal.m4, make/Makefile.in, |
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src/UseTheForce/DarkSide/simParallel.F90: Added status module to |
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* make/Makefile.in, src/applications/atom2mdin/Makefile, |
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src/applications/atom2mdin/atom2mdin.cpp, |
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src/applications/mdinConverter/Makefile, |
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src/applications/mdinConverter/mdinConverter.cpp, |
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src/openbabel/oopseformat.cpp, src/openbabel/oopseformat.hpp: |
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rename mdinConverter to atom2mdin |
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UseTheForce/SC_FF.cpp, utils/ParameterManager.hpp: ForceField |
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optional parameters.... |
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2005-11-16 16:24 tim |
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* src/applications/mdinConverter/: Makefile, mdinConverter.cpp: |
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adding mdinConverter |
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– |
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2005-11-16 16:22 tim |
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* src/openbabel/: Makefile, amberformat.cpp, amberformat.hpp, |
