- Apr 19, 2018
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Axel Kohlmeyer authored
this is done supporting the combination of type == 2 with style == 0, i.e. a local scalar, which is not available in C++ (but there one can access the compute style data member directly. for the python interface, the pointer is automatically dereferenced and returned as a c_int.
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Axel Kohlmeyer authored
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- Mar 23, 2018
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Steven J. Plimpton authored
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- Mar 08, 2018
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Christoph Junghans authored
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- Mar 07, 2018
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Axel Kohlmeyer authored
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Steven J. Plimpton authored
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- Feb 06, 2018
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Axel Kohlmeyer authored
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- Dec 02, 2017
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Richard Berger authored
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- Nov 29, 2017
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Richard Berger authored
PyLammps now supports thermo_style entries such as c_msd[4]
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- Oct 26, 2017
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Stefan Paquay authored
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- Oct 12, 2017
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Richard Berger authored
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- Sep 05, 2017
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Richard Berger authored
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Richard Berger authored
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Richard Berger authored
The library interface was extended to provide direct access to atom data using numpy arrays. No data copies are made and numpy operations directly manipulate memory of the native code. To keep this numpy dependency optional, all functions are wrapped into the lammps.numpy sub-object which is only loaded when accessed.
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- 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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