 ../
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MPIobj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
|
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obj/
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400
(21 years ago)
by mmeineke:
*** empty log message ***
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AbstractClasses.hpp
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763
(20 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
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AllIntegrator.hpp
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780
(20 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
|
|
Atom.cpp
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707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
|
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Atom.hpp
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689
(20 years ago)
by tim:
debugging globals
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Bend.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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BendExtensions.cpp
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438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
|
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Bond.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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BondExtensions.cpp
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597
(21 years ago)
by mmeineke:
found a bug. Unit vectors were not being updated
|
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DUFF.cpp
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727
(20 years ago)
by tim:
fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90
molMembershipList use global index instead of local index
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DipoleTestFF.cpp
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378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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DirectionalAtom.cpp
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690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
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DumpReader.cpp
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656
(20 years ago)
by mmeineke:
working on the props code
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DumpWriter.cpp
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723
(20 years ago)
by mmeineke:
added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb.
commented out some print statements in Zconstraint
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EAM_FF.cpp
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673
(20 years ago)
by chuckv:
EAM works...... Neighbor list also works.....
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Exclude.cpp
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438
(21 years ago)
by chuckv:
Fixes in MPI force calc and in Trappe_Ex parsing.
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Exclude.hpp
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435
(21 years ago)
by mmeineke:
fixed a bug where the Excludes were not being created properly
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ForceFields.cpp
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781
(20 years ago)
by tim:
fix bug in calculating maxCutoff
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ForceFields.hpp
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657
(20 years ago)
by chuckv:
More bug fixes for eam.
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GenericData.cpp
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736
(20 years ago)
by tim:
Added: check uniqueness of molIndex
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GenericData.hpp
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736
(20 years ago)
by tim:
Added: check uniqueness of molIndex
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GhostBend.cpp
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707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
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InitializeFromFile.cpp
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690
(20 years ago)
by mmeineke:
fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.
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Integrator.cpp
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784
(20 years ago)
by mmeineke:
moved readyCheck in the integrator so that it is called before the first Statistics are written.
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Integrator.hpp
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782
(20 years ago)
by mmeineke:
Removed NPTfm from Integrator.hpp.
Some small syntax cleaning in NPTfm and SimSetup
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LJFF.cpp
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631
(21 years ago)
by chuckv:
Added massive changes for eam....
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Make.dep
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780
(20 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
|
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Makefile.in
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785
(20 years ago)
by gezelter:
fixes for configure
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Molecule.cpp
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658
(20 years ago)
by tim:
Added Z constraint.
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Molecule.hpp
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658
(20 years ago)
by tim:
Added Z constraint.
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NPT.cpp
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780
(20 years ago)
by mmeineke:
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
|
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NPTf.cpp
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782
(20 years ago)
by mmeineke:
Removed NPTfm from Integrator.hpp.
Some small syntax cleaning in NPTfm and SimSetup
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NPTi.cpp
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778
(20 years ago)
by mmeineke:
added NPT base class. NPTi is up to date. NPTf is not.
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NPTxym.cpp
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755
(20 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
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NPTzm.cpp
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755
(20 years ago)
by mmeineke:
updated the ChangeLog
added two new NPT integrators, they still need work.
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NVT.cpp
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778
(20 years ago)
by mmeineke:
added NPT base class. NPTi is up to date. NPTf is not.
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ReadWrite.hpp
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657
(20 years ago)
by chuckv:
More bug fixes for eam.
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SRI.hpp
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707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
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SimInfo.cpp
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781
(20 years ago)
by tim:
fix bug in calculating maxCutoff
|
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SimInfo.hpp
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781
(20 years ago)
by tim:
fix bug in calculating maxCutoff
|
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SimSetup.cpp
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782
(20 years ago)
by mmeineke:
Removed NPTfm from Integrator.hpp.
Some small syntax cleaning in NPTfm and SimSetup
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SimSetup.hpp
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682
(20 years ago)
by tim:
added harmonical potential to z-constraint method
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SimState.cpp
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707
(20 years ago)
by mmeineke:
updated the Changelog.
added some bug fixes for setting the random number generator seed value.
fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)
|
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SimState.hpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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StatWriter.cpp
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763
(20 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
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StreamTokenizer.cpp
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593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
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StreamTokenizer.hpp
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593
(21 years ago)
by gezelter:
Starting to worry about all the strtok() calls in our code
|
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Thermo.cpp
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763
(20 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
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Thermo.hpp
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763
(20 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
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Torsion.cpp
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670
(20 years ago)
by mmeineke:
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
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TorsionExtensions.cpp
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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TraPPE_ExFF.cpp
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542
(21 years ago)
by mmeineke:
currently modifiying Symplectic to become the basic integrator.
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ZConsWriter.cpp
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738
(20 years ago)
by tim:
fix a bug at MPI version of PolicyByMass
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ZConsWriter.hpp
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699
(20 years ago)
by tim:
Tested MPI version of Z-Constraint Method
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ZConstraint.cpp
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763
(20 years ago)
by tim:
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
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atype_module.F90
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633
(21 years ago)
by chuckv:
fixed spelling issue
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calc_LJ_FF.F90
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626
(21 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
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calc_dipole_dipole.F90
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730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_eam.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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calc_gb.F90
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730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_reaction_field.F90
|
730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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calc_sticky_pair.F90
|
730
(20 years ago)
by gezelter:
More fixes for stress tensor parallel bug.
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config.h.in
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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definitions_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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do_Forces.F90
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726
(20 years ago)
by tim:
set default force substraction policy to PolicyByMass
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fForceField.h
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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fInfo.c
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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fSimulation.h
|
626
(21 years ago)
by mmeineke:
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
|
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forceFactory.hpp
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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force_globals.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
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fortranWrapDefines.hpp
|
635
(21 years ago)
by gezelter:
Changes for SSD/E
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fortranWrappers.cpp
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
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fortranWrappers.hpp
|
631
(21 years ago)
by chuckv:
Added massive changes for eam....
|
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mpiComponentPlan.h
|
405
(21 years ago)
by gezelter:
MPI stuff for passing out molecules
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mpiForceField.c
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
|
mpiForceField.h
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
|
mpiSimulation.cpp
|
726
(20 years ago)
by tim:
set default force substraction policy to PolicyByMass
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mpiSimulation.hpp
|
422
(21 years ago)
by mmeineke:
finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class
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mpiSimulation_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
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neighborLists.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
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notifyCutoffs.F90
|
669
(20 years ago)
by chuckv:
Bug fixes for eam...
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randomSPRNG.cpp
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
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randomSPRNG.hpp
|
450
(21 years ago)
by mmeineke:
just little things like deleteing unused variables and such.
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simulation_module.F90
|
747
(20 years ago)
by gezelter:
Changes to autoconf / configure method of configuring OOPSE
|
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status_module.F90
|
648
(20 years ago)
by chuckv:
Finished most code for eam....
|
|
vector_class.F90
|
378
(21 years ago)
by mmeineke:
This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.
|
|
wrappers.F90
|
657
(20 years ago)
by chuckv:
More bug fixes for eam.
|
