- Jul 31, 2017
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Richard Berger authored
Also fixes some regressions due to command syntax changes
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Richard Berger authored
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- Apr 12, 2017
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Richard Berger authored
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- Mar 16, 2017
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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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Richard Berger authored
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Richard Berger authored
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Richard Berger authored
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Richard Berger authored
The interface of that function has changed and includes two additional parameters, which haven't been added to the Python interface either. This showed up by trying to run the simple.py example.
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Richard Berger authored
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- Mar 07, 2017
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Richard Berger authored
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Richard Berger authored
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- Mar 05, 2017
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Richard Berger authored
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- Nov 19, 2016
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Richard Berger authored
Based on material presented during MD Workshop at Temple University in August 2016.
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- Oct 27, 2016
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Steve Plimpton authored
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- 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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