 ../
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antlr/
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1969
(11 years ago)
by gezelter:
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the
C calls.
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applications/
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2051
(10 years ago)
by gezelter:
Fixed a frequency computation bug in a utility script
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brains/
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2047
(10 years ago)
by gezelter:
Added UniformGradient to perturbation list.
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clusters/
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1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
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constraints/
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2022
(10 years ago)
by gezelter:
Added support for accumulateBoxQuadrupole flag
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flucq/
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1984
(11 years ago)
by gezelter:
Some small compilation fixes for MSVC
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hydrodynamics/
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1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
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integrators/
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2031
(10 years ago)
by jmichalk:
Added a surface diffusion analyser to staticProps
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io/
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2045
(10 years ago)
by gezelter:
Starting to get ready for 2.3 release.
Separating type parsers from io routines.
Fixing old samples to use newer syntax.
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lattice/
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1977
(11 years ago)
by gezelter:
Removed some scary errors that are really supposed to be OPENMD_INFO messages
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math/
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2019
(10 years ago)
by gezelter:
Fix for dynamically linking with qhull
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mdParser/
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2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
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nonbonded/
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2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
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optimization/
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1986
(11 years ago)
by gezelter:
removed some code that wasn't reachable
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parallel/
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1993
(11 years ago)
by gezelter:
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
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perturbations/
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2047
(10 years ago)
by gezelter:
Added UniformGradient to perturbation list.
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primitives/
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1993
(11 years ago)
by gezelter:
Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
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restraints/
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2024
(10 years ago)
by gezelter:
Added Radial and Z-projected velocity autocorrelation functions
Started to add SequentialProps program
Mucking about with angular restraint potentials
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rnemd/
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2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
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selection/
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2010
(11 years ago)
by gezelter:
Fixed a selection bug for integer tokens
Dielectric script now uses both clausius-mossotti and conducting boundaries
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types/
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2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
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utils/
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2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
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visitors/
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2049
(10 years ago)
by gezelter:
Added Geometric HBond StaticProps module.
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config.h.cmake
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1987
(11 years ago)
by gezelter:
Removing vestiges of deprecated MPI:: namespace C++ MPI bindings
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