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Commits on Nov 30, 2015

• fixed debox_intermolecular, if center_on: didn't work with center == 0wq

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• additions and updates

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Commits on Nov 24, 2015

• Added arbitrary coordinate option to debox function in xyzt.py

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Commits on Oct 26, 2015

• added script to get relaxation time minimum values

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Commits on Oct 22, 2015

• fixed rotation functions

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Commits on Oct 20, 2015

• modified rotation matrix. try 1

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Commits on Oct 14, 2015

• New function: cut_into

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• added doctrings

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Commits on Sep 17, 2015

• added gaussian fitting

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Commits on Aug 17, 2015

• new script: GetSpecificFrames.py -- extract arbitrary frames in an

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Commits on Aug 7, 2015

• fixed to actually work with two specified ensembles, as advertised

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Commits on Jul 23, 2015

• new script: ScaleEnsemble.py - scales an ensemble of atoms by a constant factor towards or away from a specific center point

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Commits on Jul 7, 2015

• added listing of min distance for each frame with hits

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• fixed python invocation in all scripts to use env

  

  Markus Walther

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Commits on Jul 5, 2015

• bugfixes

  

  Markus Walther

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• added GetMinDistance.py

  

  Markus Walther

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Commits on Jun 24, 2015

• fixed if/elif/else chain

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Commits on Jun 23, 2015

• modified to accept restarted partial statis file.

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Commits on Jun 15, 2015

• Merge branch 'master' of ssh://github.com/dh4nav/GeneralMDTools

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• added new script

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Commits on Apr 6, 2015

• extracts coordinates after each step of gaussian optimization

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• stuff

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Commits on Mar 25, 2015

• fixed, working now

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• Script to list rdf pairs

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• New script to create RDFs with specific pairs of atoms

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• fixed boxvector handling in Dist(...)

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Commits on Mar 19, 2015

• changed interpreter in GaussianInputToXYZ.py and GaussianOutputToXYZ.py

  

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Commits on Mar 11, 2015

• fixed do_average.. again

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• fixed do_rdf and do_average

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Commits on Mar 10, 2015

• found another bug in a branch for single-archive block output files

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• tried to use a file handle for a file name. duh. fixed now

  

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• added functionality to set the output file name to the input file name plus .xyz if no output file name is specified

  

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• init commit GaussOutputToXYZ.py

  

  t

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Commits on Mar 2, 2015

• added GaussianInputToXYZ.py

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Commits on Feb 20, 2015

• Merge branch 'master' of /raid/dvcs/GeneralTools

  

  Markus Walther

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