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Specify individual axes to constrain within PACKMOL in packing.py #734

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Specify individual axes to constrain within PACKMOL in packing.py #734

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Commits on May 14, 2020

  1. added new function packmol_constrain to allow contraints about each a… 

    …xis individually
    @chrisjonesBSU
    chrisjonesBSU committed May 14, 2020
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  2. added doc strings to packmol_constraints function

    @chrisjonesBSU
    chrisjonesBSU committed May 14, 2020
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Commits on May 18, 2020

  1. updated the doc strings in the packmol_constrain function

    @chrisjonesBSU
    chrisjonesBSU committed May 18, 2020
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Commits on May 26, 2020

  1. updated packmol_constraints using Justin's suggestion for string form… 

    …atting; lowers the amount of if/else statements
    @chrisjonesBSU
    chrisjonesBSU committed May 26, 2020
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  2. added warning message and behavior to handle non-iterable fix_orienta… 

    …tion value
    @chrisjonesBSU
    chrisjonesBSU committed May 26, 2020
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  3. fixed quotations in warning message

    @chrisjonesBSU
    chrisjonesBSU committed May 26, 2020
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Commits on Jun 7, 2020

  1. Merge branch 'master' of github.com:mosdef-hub/mbuild into fix_orient… 

    …ation
    @chrisjonesBSU
    chrisjonesBSU committed Jun 7, 2020
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Commits on Jun 8, 2020

  1. added new unit test for new fix_orientation functionality

    @chrisjonesBSU
    chrisjonesBSU committed Jun 8, 2020
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  2. fixed unit test for specify_axis; now tests for all 6 remaining possi… 

    …ble fix_orientation inputs
    @chrisjonesBSU
    chrisjonesBSU committed Jun 8, 2020
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Commits on Jun 10, 2020

  1. fixes to unit test per notes from Ray

    @chrisjonesBSU
    chrisjonesBSU committed Jun 10, 2020
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  2. removed my old specify_axis unit test

    @chrisjonesBSU
    chrisjonesBSU committed Jun 10, 2020
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  3. Merge branch 'master' of github.com:mosdef-hub/mbuild into fix_orient… 

    …ation
    @chrisjonesBSU
    chrisjonesBSU committed Jun 10, 2020
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Commits on Jun 17, 2020

  1. added new packmol_constrain functionality to all packing functions

    @chrisjonesBSU
    chrisjonesBSU committed Jun 17, 2020
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Commits on Jun 18, 2020

  1. fixed inconsistencies in doc strings for fix_orientation

    @chrisjonesBSU
    chrisjonesBSU committed Jun 18, 2020
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  2. made warning messages consistent for each packing function

    @chrisjonesBSU
    chrisjonesBSU committed Jun 18, 2020
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Commits on Jun 30, 2020

  1. added a leading underscore to the packmol_constrain function, and mov… 

    …ed it below the various packing functions. Made slight change to description of fix_orientation in doc strings
    @chrisjonesBSU
    chrisjonesBSU committed Jun 30, 2020
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  2. added the leadering underscore to the packmol_constrain function call… 

    … in the unit test
    @chrisjonesBSU
    chrisjonesBSU committed Jun 30, 2020
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Commits on Jul 16, 2020

  1. fixed typos, more robust check of fix_orientation in the _packmol_con… 

    …strain function
    @chrisjonesBSU
    chrisjonesBSU committed Jul 16, 2020
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Commits on Jul 27, 2020

  1. made changes to the checking and handling of lists of bools for the f… 

    …ix_orientation parameter. Updated doc strings
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    chrisjonesBSU committed Jul 27, 2020
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Commits on Aug 6, 2020

  1. change compound to solvent in def solvate(); fixed failing solvate te… 

    …st in previous commit
    @chrisjonesBSU
    chrisjonesBSU committed Aug 6, 2020
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Commits on Apr 14, 2021

  1. fix conflicts

    @chrisjonesBSU
    chrisjonesBSU committed Apr 14, 2021
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  2. fixed a lot of little errors

    @chrisjonesBSU
    chrisjonesBSU committed Apr 14, 2021
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  3. Merge branch 'master' of github.com:mosdef-hub/mbuild into fix_orient… 

    …ation
    @chrisjonesBSU
    chrisjonesBSU committed Apr 14, 2021
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