| Added missing include |
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over 13 years ago
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| Removed erroneous EAMBER tag in minimization |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Added a convergence criterion indicator in EnergyInfo |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Merge remote branch 'origin/master' |
kd0kfo
as David Coss (stjudeathome2)
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over 13 years ago
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| Incremented version to reflect the addition of mtraj. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Merge remote branch 'origin/master' |
kd0kfo
as David Coss (stjudeathome2)
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over 13 years ago
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| Changed mtraj to use a list of snapshots, making it more useful for preparing trajectory files for the grid. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Fixed source of memory leak. |
kd0kfo
as David Coss (portal2)
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over 13 years ago
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| Added a program that will extract snapshots from a trajectory file. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
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| Added function to create a string for the current time. |
kd0kfo
as David Coss (stjudeathome2)
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over 13 years ago
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| Merge branch 'with_mpi' |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Improved verbosity of fork errors (on the os side) in MeadInterface |
kd0kfo
as David Coss (portal2)
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over 13 years ago
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| Incremented revision number for header file fix |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Changed the moslurf_posix function in MeadInterface to use the pid to make the temporary files unique. This is necessary at least for MPI runs where nodes would otherwise use the same files. |
kd0kfo
as David Coss (portal2)
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over 13 years ago
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| Merge branch 'master' into with_mpi |
kd0kfo
as David Coss (portal2)
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over 13 years ago
|
| Added Zipper to Makefile |
kd0kfo
as David Coss (stjudeathome2)
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over 13 years ago
|
| Changed Zipper::tar to use a set insteand of a vector to guarantee unique file names. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added man file for mdout_to |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| fixed typo |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Incremented minor version number for the new program, mdout_to |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Created a new program, mdout_to, to convert mdout file to other more accessable formats. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Made changes to EnergyInfo for better validation of sander results. |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Merge branch 'master' into create_manual |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added documentation for xyzr2sas |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added a help dialog to xyzr2sas |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added missing molsurf_failed usage in operator overloading of EMap |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Added function to EMap to divided all like terms in EMap |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Increased revision number for changes to EMap and header file fixes |
kd0kfo
as David Coss (hostname: hal9000)
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over 13 years ago
|
| Made the default XML tag for the EMap a usable string |
kd0kfo
as David Coss (hostname: hal9000)
|
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|
over 13 years ago
|
| Added missing include |
kd0kfo
as David Coss (hostname: hal9000)
|
More...
|
over 13 years ago
|
