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Full dihedral compatibility #66

Merged
merged 29 commits into from
Oct 15, 2020
Merged

Full dihedral compatibility #66

merged 29 commits into from
Oct 15, 2020

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martimunicoy
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@martimunicoy martimunicoy commented Oct 15, 2020 •
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@martimunicoy
Update releasehistory.rst
cf02405
@martimunicoy
Update releasehistory.rst
fc68116
@martimunicoy
Extend dihedral compatibility
68bd07b
@martimunicoy
Minor bug fix
5bf632b
@martimunicoy
Minor change in the format of the new Impact file
2ebd45f
@martimunicoy
Fix wrong format when including phase constant to Impact file
66a2154
@martimunicoy
Incorporation of phase constant to dihedral plot
9c76113
@martimunicoy
Add core constraints example
6eea90f
@martimunicoy
Class to constrain atom in core
255e706
@martimunicoy
Tests for core constraint utility
cd2e5a6
@martimunicoy
Update docstring examples
540333c
@martimunicoy
Minor fix in an exception raising
25ac2d8
@martimunicoy
Merge branch 'master' into molecular_graph_with_constrained_core
8358461
@martimunicoy
Update releasehistory.rst
1c03f6e
@martimunicoy
Merge pull request #62 from martimunicoy/molecular_graph_with_constra…
6bee611 
…ined_core

Molecular graph with constrained core
@martimunicoy
Allow multiple atom constraints
2200cc9
@martimunicoy
Merge branch 'molecular_graph_with_constrained_core' of https://githu…
df9ac3d 
…b.com/martimunicoy/offpele into molecular_graph_with_constrained_core
@martimunicoy
Add side chain perturbation example
66c2174
@martimunicoy
Update releasehistory.rst
b31a97c
@martimunicoy
Merge pull request #63 from martimunicoy/molecular_graph_with_constra…
fa25f6c 
…ined_core

Enhancements to molecular graph with constrained core
@martimunicoy
Minor corrections related with dihedrals
22fc49e
@martimunicoy
Add test for non standard dihedrals
e5bcd96
@martimunicoy
Merge branch 'full_dihedral_compatibility' of https://github.com/mart…
d9180d5 
…imunicoy/offpele into full_dihedral_compatibility
@martimunicoy martimunicoy added the enhancement New feature or request label Oct 15, 2020
@martimunicoy martimunicoy self-assigned this Oct 15, 2020
@martimunicoy martimunicoy added this to In progress in 1.0.0 via automation Oct 15, 2020
@martimunicoy martimunicoy linked an issue Oct 15, 2020 that may be closed by this pull request
Unexpected dihedral parameters from Open Force Field Toolkit #54
Closed
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lgtm-com bot commented Oct 15, 2020

This pull request introduces 1 alert when merging ad324ec into 64330ae - view on LGTM.com

new alerts:

  • 1 for First parameter of a method is not named 'self'

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lgtm-com bot commented Oct 15, 2020

This pull request introduces 1 alert when merging a795f04 into 64330ae - view on LGTM.com

new alerts:

  • 1 for First parameter of a method is not named 'self'

@martimunicoy martimunicoy linked an issue Oct 15, 2020 that may be closed by this pull request
Proper dihedrals with idivf different from 1 #67
Closed
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lgtm-com bot commented Oct 15, 2020

This pull request introduces 1 alert when merging 896a705 into 64330ae - view on LGTM.com

new alerts:

  • 1 for First parameter of a method is not named 'self'

@martimunicoy martimunicoy merged commit d548368 into devel Oct 15, 2020
1.0.0 automation moved this from In progress to Done Oct 15, 2020
@martimunicoy martimunicoy deleted the full_dihedral_compatibility branch October 15, 2020 22:11
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Proper dihedrals with idivf different from 1 Unexpected dihedral parameters from Open Force Field Toolkit
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