- Oct 18, 2016
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Steve Plimpton authored
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- Oct 12, 2016
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Axel Kohlmeyer authored
Thanks to Giacomo Fiorin for figuring this out with NAMD/Colvars. This requires linking with -Xlinker -export-dynamic or equivalent, which is the default when using python-config to provide linker flags. We will fall back to loading the DSO in case the initial load fails.
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- Oct 04, 2016
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Richard Berger authored
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Richard Berger authored
0aebb2eabea6ae3f5365951335ac3d698ab9ad9e
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- Sep 27, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15668 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Sep 23, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15634 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Sep 21, 2016
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Richard Berger authored
Make.py is now used to enable exceptions support
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Richard Berger authored
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Richard Berger authored
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- Sep 20, 2016
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Richard Berger authored
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- Sep 17, 2016
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Axel Kohlmeyer authored
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- Sep 16, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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Richard Berger authored
The return value of `lammps_get_last_error_message` now encodes if the last error was recoverable or should cause an `MPI_Abort`. The driving code is responsible of reacting to the error and calling `MPI_Abort` on the communicator it passed to the LAMMPS instance.
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- Sep 14, 2016
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Richard Berger authored
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Richard Berger authored
Thermo data of the last run is now accessable through the `last_run.thermo` property. This is a dictionary containing the data columns of thermo output. All run data is kept as list and can be found in the `runs` property. See issue #144
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Richard Berger authored
This implements the requested feature in issue #145. The `write_script` method now gives you a way of dumping out all used commands into a LAMMPS input script file. Note: this also dumps all commands which are indirectly issued by PyLammps
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- Sep 01, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15533 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Aug 31, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15532 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Aug 30, 2016
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Richard Berger authored
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Richard Berger authored
This option allows forcing LAMMPS output to be printed to the console.
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Richard Berger authored
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Richard Berger authored
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Richard Berger authored
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- Aug 24, 2016
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Richard Berger authored
These can be activated using the -DLAMMPS_EXCEPTIONS compiler flag. It has no effect for regular execution. However, while using it as a library, any issued command will capture the exception and save its error message. This can be queried using the lammps_has_error() and lammps_get_last_error_message() methods. The Python wrapper checks these in order to rethrow these errors as Python exceptions. See issue #146. (cherry picked from commit 6c154bb0b67a13d38968bc42d31013b97f87db75)
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- Jul 22, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15360 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Jul 15, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- May 31, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15087 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- May 12, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15039 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Feb 15, 2016
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Dec 09, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14330 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Nov 21, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14270 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Sep 02, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13986 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Jul 02, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13511 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Mar 17, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13236 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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- Mar 13, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13233 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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