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OPLS2005 integration #69

Merged
merged 29 commits into from
Oct 19, 2020
Merged

OPLS2005 integration #69

merged 29 commits into from
Oct 19, 2020

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martimunicoy
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@martimunicoy martimunicoy commented Oct 19, 2020 •
edited

martimunicoy and others added 21 commits October 16, 2020 09:47
@martimunicoy
First changes to implement different forcefields
83790af
@martimunicoy
Implement forcefield and parameter wrappers classes
b29ebd4
@martimunicoy
Fix bond tests
228e19d
@martimunicoy
Fix angle tests
b49e32b
@martimunicoy
Migration of OPLS2005 code
5b58d98
@martimunicoy
Force field setter for molecule class
5583445
@martimunicoy
Update charge classes to new force field methods
83a338a
@martimunicoy
Add forcefield module
0679fd1
@martimunicoy
Add data for tests
71a4a0b
@martimunicoy
Minor bug fix in get_data_file_path
f3c01a0
@martimunicoy
Fix and remove deprecated tests
53461ec
@martimunicoy
Remove print
aab339b
@martimunicoy
Propers and impropers from OPLS2005
6a9fd5e
@martimunicoy
Tests for force fields and parameters
5124cf6
@martimunicoy
Add OpenFFOPLS2005ForceField to docs
6e9f8b7
@martimunicoy
Clever handling of force field parameters
337d823
@martimunicoy
Fix several issue in OpenFFOPLS2005ForceField
cf204fd
@martimunicoy
Fix bug in OpenFFOPLS2005ForceField
e709c38
@martimunicoy
Add tests for TestOpenFFOPLS2005ForceField
66d2395
@martimunicoy
Add option to force reparameterization
d6eac47
@martimunicoy
Fix usage of ffld_server output
ca27774
@martimunicoy martimunicoy added the enhancement New feature or request label Oct 19, 2020
@martimunicoy martimunicoy added this to In progress in 1.0.0 via automation Oct 19, 2020
@martimunicoy martimunicoy self-assigned this Oct 19, 2020
@martimunicoy martimunicoy linked an issue Oct 19, 2020 that may be closed by this pull request
Full compatibility with OPLS2005 force field #64
Closed
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lgtm-com bot commented Oct 19, 2020

This pull request introduces 10 alerts when merging c0bb0f5 into df9713a - view on LGTM.com

new alerts:

  • 6 for Unused import
  • 3 for Variable defined multiple times
  • 1 for Missing call to __init__ during object initialization

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lgtm-com bot commented Oct 19, 2020

This pull request introduces 3 alerts when merging 034e968 into df9713a - view on LGTM.com

new alerts:

  • 3 for Unused import

@martimunicoy martimunicoy merged commit c086d35 into devel Oct 19, 2020
1.0.0 automation moved this from In progress to Done Oct 19, 2020
@martimunicoy martimunicoy deleted the opls2005 branch October 19, 2020 15:31
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Full compatibility with OPLS2005 force field
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