Revision
1855 -
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Modified
Tue Apr 2 18:31:51 2013 UTC
(12 years, 1 month ago)
by
gezelter
Diff to
previous 1850
Fixed a bunch of bugs in CubicSpline debug sections, ForceMatrix Decomp
computing costhetas for non-existent rotation matrices, Hidden accumulator counts, and SMIPD non-coupling
Revision
1780 -
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Modified
Mon Aug 20 18:28:22 2012 UTC
(12 years, 8 months ago)
by
jmarr
Diff to
previous 1777
Adding an electric field and the architecture for external perturbations. Fixing a bug in MultipoleAtomTypesSectionParser.
Revision
1766 -
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Modified
Thu Jul 5 17:08:25 2012 UTC
(12 years, 9 months ago)
by
gezelter
Diff to
previous 1765
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.
Revision
1725 -
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Modified
Sat May 26 18:13:43 2012 UTC
(12 years, 11 months ago)
by
gezelter
Diff to
previous 1718
Individual ForceField classes have been removed (they were essentially
all duplicates anyway).
ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.
Revision
1710 -
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Modified
Fri May 18 21:44:02 2012 UTC
(12 years, 11 months ago)
by
gezelter
Diff to
previous 1704
Added an adapter layer between the AtomType and the rest of the code to
handle the bolt-on capabilities of new types.
Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.
Started to add infrastructure for Polarizable and fluc-Q calculations.
Revision
1627 -
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Modified
Tue Sep 13 22:05:04 2011 UTC
(13 years, 7 months ago)
by
gezelter
Diff to
previous 1618
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.
Revision
1613 -
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Modified
Thu Aug 18 20:18:19 2011 UTC
(13 years, 8 months ago)
by
gezelter
Diff to
previous 1600
Fixed a parallel bug in computing exclude lists.
Added file versioning information in MD files.
Still tracking down cutoff group bugs.
Revision
1600 -
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Modified
Wed Aug 3 20:20:37 2011 UTC
(13 years, 9 months ago)
by
gezelter
Diff to
previous 1590
Completing the Fortran removal project. Fixes for compilation with
clang / llvm, debugging, removing code that we'd never used.
Revision
1432 -
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Modified
Thu Apr 8 19:49:38 2010 UTC
(15 years ago)
by
chuckv
Original Path:
trunk/src/utils
Diff to
previous 1431
Added check for SGE to progress bar. If we are running under SGE, we should write to file SGE .o file. Under afs it is doubtful that the file will be flushed anyway making the information pointless.
Revision
1291 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years, 7 months ago)
by
gezelter
Original Path:
trunk/src/utils
Diff to
previous 1290
Added some logic to print out a special pair distance as a column in
the stat file. To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file. Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.
Revision
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 3 months ago)
by
gezelter
Original Path:
trunk/src/utils
Diff to
previous 1062
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.
Revision
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 8 months ago)
by
tim
Original Path:
trunk/src/utils
Diff to
previous 983
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.
Revision
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(18 years, 11 months ago)
by
gezelter
Original Path:
trunk/src/utils
Diff to
previous 963
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).
Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).
Revision
933 -
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Modified
Fri Apr 14 21:06:55 2006 UTC
(19 years ago)
by
chrisfen
Original Path:
trunk/src/utils
Diff to
previous 932
Wiped the spline with derivatives and corrected a boundary comparision error by eliminating the check. This algorithm REQUIRES known first derivatives at the endpoints.
Revision
816 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(19 years, 4 months ago)
by
tim
Original Path:
trunk/src/utils
Diff to
previous 808
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.