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

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chrisjonesBSU wants to merge 23 commits intomosdef-hub:mainfrom

chrisjonesBSU:fix_orientation

Commits on May 14, 2020

added new function packmol_constrain to allow contraints about each axis individually
Chris
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added doc strings to packmol_constraints function
Chris
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Commits on May 18, 2020

updated the doc strings in the packmol_constrain function
Chris
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Commits on May 26, 2020

updated packmol_constraints using Justin's suggestion for string formatting; lowers the amount of if/else statements
Chris
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added warning message and behavior to handle non-iterable fix_orientation value
chrisjones4
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fixed quotations in warning message
Chris
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Commits on Jun 7, 2020

Merge branch 'master' of github.com:mosdef-hub/mbuild into fix_orientation
Chris
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Commits on Jun 8, 2020

Commits on Jun 10, 2020

Commits on Jun 17, 2020

added new packmol_constrain functionality to all packing functions
Chris
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Commits on Jun 18, 2020

Commits on Jun 30, 2020

Commits on Jul 16, 2020

fixed typos, more robust check of fix_orientation in the _packmol_constrain function
Chris
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Commits on Jul 27, 2020

made changes to the checking and handling of lists of bools for the fix_orientation parameter. Updated doc strings
Chris
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Commits on Aug 6, 2020

change compound to solvent in def solvate(); fixed failing solvate test in previous commit
Chris
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Commits on Apr 14, 2021

fix conflicts
Chris
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fixed a lot of little errors
Chris
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Merge branch 'master' of github.com:mosdef-hub/mbuild into fix_orientation
Chris
committed