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78615ae7

Unverified Commit 78615ae7 authored 4 years ago by James Graham Committed by GitHub 4 years ago

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Merge pull request #41 from jag1g13/backmapping

Add initial support for backmapping from CG to AA using MDPlus

parents 34031173 320e7da2

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.gitignore 3 additions, 0 deletions

.gitignore
docs/source/index.rst 0 additions, 1 deletion

docs/source/index.rst
poetry.lock 205 additions, 109 deletions

poetry.lock
pycgtool/__main__.py 114 additions, 102 deletions

pycgtool/__main__.py
pycgtool/frame.py 14 additions, 8 deletions

pycgtool/frame.py
pycgtool/mapping.py 4 additions, 0 deletions

pycgtool/mapping.py
pyproject.toml 2 additions, 0 deletions

pyproject.toml
test/test_bondset.py 1 addition, 1 deletion

test/test_bondset.py
test/test_pycgtool.py 15 additions, 5 deletions

test/test_pycgtool.py

with 358 additions and 226 deletions

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