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39b643a94b
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Allow setting the position of atoms
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2016-08-09 04:11:42 -04:00 |
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0a75617f4d
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Return 2D vectors in 2D cases
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2016-08-09 04:11:05 -04:00 |
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c17e700e86
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Fix resource leak
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2016-08-09 04:08:01 -04:00 |
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c76672ab86
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remove erroneously added backup files
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2016-07-23 06:30:57 -04:00 |
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01881e6fcc
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2016-07-23 06:28:40 -04:00 |
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7dc6873c51
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15360 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-22 22:59:39 +00:00 |
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952a0d1fb7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-22 22:58:42 +00:00 |
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778f4d338c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-22 22:57:54 +00:00 |
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182425df15
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add new API to library interface lammps_get_thermo(). include support in python wrapper, too.
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2016-07-21 19:43:03 -04:00 |
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a569a871c1
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shorten >80 char comment lines
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2016-07-19 23:06:04 -04:00 |
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2b8a3a076a
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some python3 porting of pizza.py code
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2016-07-19 18:06:37 -04:00 |
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21ea3ccfb7
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start porting some LAMMPS python module examples to python3 with compatibility to python2
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2016-07-19 16:59:57 -04:00 |
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fe5554735b
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make destructor and close() function in PyLammps() class safe against constructor problems
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2016-07-18 23:16:18 -04:00 |
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9a76df95c3
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make IPyLammps() class compatible with lammps() and PyLammps() arguments
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2016-07-18 23:15:20 -04:00 |
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899c5401ab
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accept PyLammps() and lammps() objects for ptr argument and initialize as needed
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2016-07-18 23:14:29 -04:00 |
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0aebb2eabe
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add type checking to 'ptr' argument for lammps() class constructor. raise exception if incompatible
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2016-07-18 23:12:59 -04:00 |
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4ac8af8bea
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support destructor and close(), version(), command() and file() methods from lammps() class in PyLammps() simply by forwarding the arguments to the corresponding function
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2016-07-18 21:17:30 -04:00 |
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fcd4d7ceb7
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make PyLammps() constructor take the same arguments as lammps() and forward them as needed
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2016-07-18 21:15:51 -04:00 |
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052de8440f
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derive class lammps from object to follow the usual python conventions
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2016-07-18 21:13:56 -04:00 |
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b83e4c82ec
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Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps into merge-pull-116
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2016-07-18 18:25:24 -04:00 |
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763f72fa39
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Updated iPython notebooks (Py2 and Py3 compatible)
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2016-07-18 18:23:45 -04:00 |
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abad5dfe3c
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Better Python 2 support and simpler construction
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2016-07-18 18:21:33 -04:00 |
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f33447dad5
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Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps into merge-pull-116
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2016-07-18 16:08:10 -04:00 |
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a394d1b436
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Updated README in python folder
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2016-07-18 16:03:20 -04:00 |
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ffab7ebba5
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fully restore steve's python formatting style
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2016-07-18 14:32:39 -04:00 |
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45204726d8
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Revert to 2 spaces for Steve
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2016-07-18 13:55:46 -04:00 |
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80fce623ec
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15326 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-07-15 22:59:07 +00:00 |
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7bc6d1cfd2
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Updated ipython examples
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2016-07-14 17:50:20 -04:00 |
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b232cc29df
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Rename wrappers to PyLammps and IPyLammps
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2016-07-14 17:49:53 -04:00 |
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ed555b86dd
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Add import for Py2 and Py3 compatibility
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2016-07-14 17:49:21 -04:00 |
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85d7e571e3
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Add bonds, angles, dihedrals and impropers information to Python wrapper
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2016-07-14 14:57:13 -04:00 |
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ee0a8a9d37
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Update iPython interface usage example
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2016-06-28 15:29:31 -04:00 |
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dbd3a4d783
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Add support for atom style variable values
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2016-06-28 15:28:11 -04:00 |
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baa39e88a0
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Fix extraction of atom style variable
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2016-06-28 15:27:41 -04:00 |
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f876973bcc
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Merge remote-tracking branch 'upstream/lammps-icms' into improved_python_interface
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2016-06-08 14:26:14 -04:00 |
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34bf28cce0
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Another Python3 compatibility fix
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2016-06-07 12:50:03 +02:00 |
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b68a2b91ab
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Fix data type of stored value
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2016-05-31 15:38:31 -04:00 |
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194a512168
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15087 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 16:45:20 +00:00 |
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2a9581db80
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Added expanded example to showcase new interface usage
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2016-05-26 16:56:11 -04:00 |
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e7262acc46
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Simplify access to system, comm, variable and atom data
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2016-05-26 16:52:36 -04:00 |
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171e131878
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Added function to evaluate arbitrary expressions
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2016-05-26 12:48:31 -04:00 |
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f4078ed7f7
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Added easy way to access variable value
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2016-05-26 11:50:45 -04:00 |
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8df11e192d
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Add properties to Python LAMMPS wrapper to access info command data
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2016-05-25 21:01:47 -04:00 |
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03bde1b220
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Added iPython example and tutorial
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2016-05-24 12:35:37 -04:00 |
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1ccc918d36
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First version of more compact Python wrapper for LAMMPS
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2016-05-24 12:35:10 -04:00 |
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6193893f89
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Reformat python interface
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2016-05-24 11:54:09 -04:00 |
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674da56554
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make .gitignore python3 compatible
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2016-05-20 14:54:36 -04:00 |
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19b9fef0b1
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Fix typo in lammps.py
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2016-05-20 13:33:40 +02:00 |
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c3a95c782b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15039 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-12 13:53:40 +00:00 |
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2e01e2160e
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Merge branch 'merge-pull-55' into lammps-icms. add python3 compatibility
Include changes to the python wrapper and its install script
by Marting Bauer to add compatibility to python3.
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2016-05-11 09:11:29 -04:00 |
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