Merge pull request #59 from ctk3b/tidy

Re-introduce proper conda packaging
mosdef-hub · Feb 14, 2017 · d15cfc6 · d15cfc6
2 parents f933de9 + 7bb9b53
commit d15cfc6
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diff --git a/.travis.yml b/.travis.yml
@@ -9,16 +9,18 @@ matrix:
     - { os: linux, env: PYTHON_VERSION=3.5 }
     - { os: osx, env: PYTHON_VERSION=3.5 }
 
+env:
+  global:
+  - ENCRYPTION_LABEL: "898e0934cf65"
+  - COMMIT_AUTHOR_EMAIL: "janos.sallai@vanderbilt.edu"
+
 install:
   - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then brew install md5sha1sum; fi
+  - git fetch -t
   - source devtools/travis-ci/install_conda.sh
   - conda config --add channels omnia
   - conda config --add channels bioconda
-  - conda install -yq libpng=1.6.22 matplotlib networkx oset six pytest mdtraj oset openmm nglview
-  - pip install parmed
-  - pip install plyplus
-  - pip install git+http://github.com/imodels/mbuild.git#egg=mbuild
-  - pip install -e .
+  - conda config --add channels mosdef
 
 script:
-  - py.test -v
+  - conda build devtools/conda-recipe
diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1,3 +1,5 @@
-graft opls_validation
+graft foyer/opls_validation
+graft foyer/forcefields
+graft examples
 include foyer/tests/*.txt
-include requirements.txt
+include foyer/tests/files/*
diff --git a/README.md b/README.md
@@ -1,11 +1,17 @@
 #### Foyer: A package for atom-typing as well as applying and disseminating forcefields
 
-[![Linux Build Status](https://travis-ci.org/iModels/foyer.svg?branch=master)](https://travis-ci.org/iModels/foyer)
+[![Linux Build Status](https://travis-ci.org/mosdef-hub/foyer.svg?branch=master)](https://travis-ci.org/mosdef-hub/foyer)
 [![PyPI Version](https://badge.fury.io/py/foyer.svg)](https://pypi.python.org/pypi/foyer)
+[![Anaconda Badge](https://anaconda.org/mosdef/foyer/badges/version.svg)](https://anaconda.org/mosdef/foyer)
+
+Install from conda:
+```bash
+conda install -c omnia -c bioconda -c mosdef foyer
+```
 
 Install from source:
-```python
-git clone https://github.com/iModels/foyer.git
+```bash
+git clone https://github.com/mosdef-hub/foyer.git
 cd foyer
 pip install .
 ```
diff --git a/devtools/conda-recipe/bld.bat b/devtools/conda-recipe/bld.bat
@@ -1,3 +1,3 @@
 xcopy %RECIPE_DIR%\\..\\.. %SRC_DIR% /e /h /Y /Q
-"%PYTHON%" setup.py install --single-version-externally-managed --record=record.txt
+"%PYTHON%" setup.py install
 if errorlevel 1 exit 1
diff --git a/devtools/conda-recipe/build.sh b/devtools/conda-recipe/build.sh
@@ -1,5 +1,6 @@
 #!/bin/bash
 
+chmod -R +w $SRC_DIR
 cp -r $RECIPE_DIR/../.. $SRC_DIR
 $PYTHON setup.py clean
-$PYTHON setup.py install --single-version-externally-managed --record=record.txt
+$PYTHON setup.py install
diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml
@@ -1,6 +1,13 @@
 package:
-  name: foyer-dev
-  version: !!str 0.1.0.dev0
+  name: foyer
+  version: {{ GIT_DESCRIBE_TAG }}
+
+source:
+  path: ../../
+
+build:
+  number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0)}}
+  script: python setup.py install --single-version-externally-managed --record record.txt
 
 build:
   noarch_python: True
@@ -12,6 +19,7 @@ requirements:
   run:
     - python
     - parmed
+    - mbuild
     - networkx
     - oset
     - six
@@ -20,11 +28,17 @@ requirements:
 
 test:
   requires:
-    - pytest
+    - pytest >=3.0
+
+  source_files:
+    - foyer/forcefields/*
+    - foyer/opls_validation/*
+    - foyer/tests/files/*
+
   commands:
     - py.test -v --tb=short --pyargs foyer
 
 about:
-  home: http://imodels.github.io/foyer
+  home: http://mosdef-hub.github.io/foyer
   license: MIT
   summary: Atomtyping and forcefield applying.
diff --git a/devtools/travis-ci/create_docs.sh b/devtools/travis-ci/create_docs.sh
diff --git a/devtools/travis-ci/post_binstar.sh b/devtools/travis-ci/post_binstar.sh
diff --git a/foyer/__init__.py b/foyer/__init__.py
@@ -1 +1,2 @@
-from foyer.forcefield import Forcefield
+from foyer.forcefield import Forcefield
+from foyer.version import *
diff --git a/foyer/forcefield.py b/foyer/forcefield.py
@@ -130,7 +130,7 @@ def included_forcefields(self):
             return self._included_forcefields
 
         resource_extension = '.xml'
-        ff_dir = resource_filename('foyer', '../forcefields')
+        ff_dir = resource_filename('foyer', 'forcefields')
         ff_filepaths = set(glob.glob(os.path.join(ff_dir, '*'+resource_extension)))
 
         for ff_filepath in ff_filepaths:

diff --git a/forcefields/oplsaa.xml → foyer/forcefields/oplsaa.xml b/forcefields/oplsaa.xml → foyer/forcefields/oplsaa.xml
diff --git a/...alidation/1-bromobutane/1-bromobutane.gro → ...alidation/1-bromobutane/1-bromobutane.gro b/...alidation/1-bromobutane/1-bromobutane.gro → ...alidation/1-bromobutane/1-bromobutane.gro
diff --git a/...alidation/1-bromobutane/1-bromobutane.top → ...alidation/1-bromobutane/1-bromobutane.top b/...alidation/1-bromobutane/1-bromobutane.top → ...alidation/1-bromobutane/1-bromobutane.top
diff --git a/...idation/1-bromopropane/1-bromopropane.gro → ...idation/1-bromopropane/1-bromopropane.gro b/...idation/1-bromopropane/1-bromopropane.gro → ...idation/1-bromopropane/1-bromopropane.gro
diff --git a/...idation/1-bromopropane/1-bromopropane.top → ...idation/1-bromopropane/1-bromopropane.top b/...idation/1-bromopropane/1-bromopropane.top → ...idation/1-bromopropane/1-bromopropane.top
diff --git a/...alidation/1-butanethiol/1-butanethiol.gro → ...alidation/1-butanethiol/1-butanethiol.gro b/...alidation/1-butanethiol/1-butanethiol.gro → ...alidation/1-butanethiol/1-butanethiol.gro
diff --git a/...alidation/1-butanethiol/1-butanethiol.top → ...alidation/1-butanethiol/1-butanethiol.top b/...alidation/1-butanethiol/1-butanethiol.top → ...alidation/1-butanethiol/1-butanethiol.top
diff --git a/opls_validation/1-butanol/1-butanol.gro → ...r/opls_validation/1-butanol/1-butanol.gro b/opls_validation/1-butanol/1-butanol.gro → ...r/opls_validation/1-butanol/1-butanol.gro
diff --git a/opls_validation/1-butanol/1-butanol.top → ...r/opls_validation/1-butanol/1-butanol.top b/opls_validation/1-butanol/1-butanol.top → ...r/opls_validation/1-butanol/1-butanol.top
diff --git a/...idation/1-chlorobutane/1-chlorobutane.gro → ...idation/1-chlorobutane/1-chlorobutane.gro b/...idation/1-chlorobutane/1-chlorobutane.gro → ...idation/1-chlorobutane/1-chlorobutane.gro
diff --git a/...idation/1-chlorobutane/1-chlorobutane.top → ...idation/1-chlorobutane/1-chlorobutane.top b/...idation/1-chlorobutane/1-chlorobutane.top → ...idation/1-chlorobutane/1-chlorobutane.top
diff --git a/...chloronaphthalene/1-chloronaphthalene.gro → ...chloronaphthalene/1-chloronaphthalene.gro b/...chloronaphthalene/1-chloronaphthalene.gro → ...chloronaphthalene/1-chloronaphthalene.gro
diff --git a/...chloronaphthalene/1-chloronaphthalene.top → ...chloronaphthalene/1-chloronaphthalene.top b/...chloronaphthalene/1-chloronaphthalene.top → ...chloronaphthalene/1-chloronaphthalene.top
diff --git a/...clopropylpropane/1-cyclopropylpropane.gro → ...clopropylpropane/1-cyclopropylpropane.gro b/...clopropylpropane/1-cyclopropylpropane.gro → ...clopropylpropane/1-cyclopropylpropane.gro
diff --git a/...clopropylpropane/1-cyclopropylpropane.top → ...clopropylpropane/1-cyclopropylpropane.top b/...clopropylpropane/1-cyclopropylpropane.top → ...clopropylpropane/1-cyclopropylpropane.top
diff --git a/...1-ethylpropylamine/1-ethylpropylamine.gro → ...1-ethylpropylamine/1-ethylpropylamine.gro b/...1-ethylpropylamine/1-ethylpropylamine.gro → ...1-ethylpropylamine/1-ethylpropylamine.gro
diff --git a/...1-ethylpropylamine/1-ethylpropylamine.top → ...1-ethylpropylamine/1-ethylpropylamine.top b/...1-ethylpropylamine/1-ethylpropylamine.top → ...1-ethylpropylamine/1-ethylpropylamine.top
diff --git a/...idation/1-nitropropane/1-nitropropane.gro → ...idation/1-nitropropane/1-nitropropane.gro b/...idation/1-nitropropane/1-nitropropane.gro → ...idation/1-nitropropane/1-nitropropane.gro
diff --git a/...idation/1-nitropropane/1-nitropropane.top → ...idation/1-nitropropane/1-nitropropane.top b/...idation/1-nitropropane/1-nitropropane.top → ...idation/1-nitropropane/1-nitropropane.top
diff --git a/opls_validation/1-octanol/1-octanol.gro → ...r/opls_validation/1-octanol/1-octanol.gro b/opls_validation/1-octanol/1-octanol.gro → ...r/opls_validation/1-octanol/1-octanol.gro
diff --git a/opls_validation/1-octanol/1-octanol.top → ...r/opls_validation/1-octanol/1-octanol.top b/opls_validation/1-octanol/1-octanol.top → ...r/opls_validation/1-octanol/1-octanol.top
diff --git a/opls_validation/1-pentanol/1-pentanol.gro → ...opls_validation/1-pentanol/1-pentanol.gro b/opls_validation/1-pentanol/1-pentanol.gro → ...opls_validation/1-pentanol/1-pentanol.gro
diff --git a/opls_validation/1-pentanol/1-pentanol.top → ...opls_validation/1-pentanol/1-pentanol.top b/opls_validation/1-pentanol/1-pentanol.top → ...opls_validation/1-pentanol/1-pentanol.top
diff --git a/...n/11-dichloroethane/11-dichloroethane.gro → ...n/11-dichloroethane/11-dichloroethane.gro b/...n/11-dichloroethane/11-dichloroethane.gro → ...n/11-dichloroethane/11-dichloroethane.gro
diff --git a/...n/11-dichloroethane/11-dichloroethane.top → ...n/11-dichloroethane/11-dichloroethane.top b/...n/11-dichloroethane/11-dichloroethane.top → ...n/11-dichloroethane/11-dichloroethane.top
diff --git a/...n/11-dichloroethene/11-dichloroethene.gro → ...n/11-dichloroethene/11-dichloroethene.gro b/...n/11-dichloroethene/11-dichloroethene.gro → ...n/11-dichloroethene/11-dichloroethene.gro
diff --git a/...n/11-dichloroethene/11-dichloroethene.top → ...n/11-dichloroethene/11-dichloroethene.top b/...n/11-dichloroethene/11-dichloroethene.top → ...n/11-dichloroethene/11-dichloroethene.top
diff --git a/...trifluoropropane/111-trifluoropropane.gro → ...trifluoropropane/111-trifluoropropane.gro b/...trifluoropropane/111-trifluoropropane.gro → ...trifluoropropane/111-trifluoropropane.gro
diff --git a/...trifluoropropane/111-trifluoropropane.top → ...trifluoropropane/111-trifluoropropane.top b/...trifluoropropane/111-trifluoropropane.top → ...trifluoropropane/111-trifluoropropane.top
diff --git a/...2-trichloroethane/112-trichloroethane.gro → ...2-trichloroethane/112-trichloroethane.gro b/...2-trichloroethane/112-trichloroethane.gro → ...2-trichloroethane/112-trichloroethane.gro
diff --git a/...2-trichloroethane/112-trichloroethane.top → ...2-trichloroethane/112-trichloroethane.top b/...2-trichloroethane/112-trichloroethane.top → ...2-trichloroethane/112-trichloroethane.top
diff --git a/...rachloroethane/1122-tetrachloroethane.gro → ...rachloroethane/1122-tetrachloroethane.gro b/...rachloroethane/1122-tetrachloroethane.gro → ...rachloroethane/1122-tetrachloroethane.gro
diff --git a/...rachloroethane/1122-tetrachloroethane.top → ...rachloroethane/1122-tetrachloroethane.top b/...rachloroethane/1122-tetrachloroethane.top → ...rachloroethane/1122-tetrachloroethane.top
diff --git a/...ion/12-dibromoethane/12-dibromoethane.gro → ...ion/12-dibromoethane/12-dibromoethane.gro b/...ion/12-dibromoethane/12-dibromoethane.gro → ...ion/12-dibromoethane/12-dibromoethane.gro
diff --git a/...ion/12-dibromoethane/12-dibromoethane.top → ...ion/12-dibromoethane/12-dibromoethane.top b/...ion/12-dibromoethane/12-dibromoethane.top → ...ion/12-dibromoethane/12-dibromoethane.top
diff --git a/...n/12-dibromopropane/12-dibromopropane.gro → ...n/12-dibromopropane/12-dibromopropane.gro b/...n/12-dibromopropane/12-dibromopropane.gro → ...n/12-dibromopropane/12-dibromopropane.gro
diff --git a/...n/12-dibromopropane/12-dibromopropane.top → ...n/12-dibromopropane/12-dibromopropane.top b/...n/12-dibromopropane/12-dibromopropane.top → ...n/12-dibromopropane/12-dibromopropane.top
diff --git a/...n/12-dichloroethane/12-dichloroethane.gro → ...n/12-dichloroethane/12-dichloroethane.gro b/...n/12-dichloroethane/12-dichloroethane.gro → ...n/12-dichloroethane/12-dichloroethane.gro
diff --git a/...n/12-dichloroethane/12-dichloroethane.top → ...n/12-dichloroethane/12-dichloroethane.top b/...n/12-dichloroethane/12-dichloroethane.top → ...n/12-dichloroethane/12-dichloroethane.top
diff --git a/...12-difluorobenzene/12-difluorobenzene.gro → ...12-difluorobenzene/12-difluorobenzene.gro b/...12-difluorobenzene/12-difluorobenzene.gro → ...12-difluorobenzene/12-difluorobenzene.gro
diff --git a/...12-difluorobenzene/12-difluorobenzene.top → ...12-difluorobenzene/12-difluorobenzene.top b/...12-difluorobenzene/12-difluorobenzene.top → ...12-difluorobenzene/12-difluorobenzene.top
diff --git a/...-dimethoxybenzene/12-dimethoxybenzene.gro → ...-dimethoxybenzene/12-dimethoxybenzene.gro b/...-dimethoxybenzene/12-dimethoxybenzene.gro → ...-dimethoxybenzene/12-dimethoxybenzene.gro
diff --git a/...-dimethoxybenzene/12-dimethoxybenzene.top → ...-dimethoxybenzene/12-dimethoxybenzene.top b/...-dimethoxybenzene/12-dimethoxybenzene.top → ...-dimethoxybenzene/12-dimethoxybenzene.top
diff --git a/...ion/12-ethanediamine/12-ethanediamine.gro → ...ion/12-ethanediamine/12-ethanediamine.gro b/...ion/12-ethanediamine/12-ethanediamine.gro → ...ion/12-ethanediamine/12-ethanediamine.gro
diff --git a/...ion/12-ethanediamine/12-ethanediamine.top → ...ion/12-ethanediamine/12-ethanediamine.top b/...ion/12-ethanediamine/12-ethanediamine.top → ...ion/12-ethanediamine/12-ethanediamine.top
diff --git a/...ion/12-ethanedithiol/12-ethanedithiol.gro → ...ion/12-ethanedithiol/12-ethanedithiol.gro b/...ion/12-ethanedithiol/12-ethanedithiol.gro → ...ion/12-ethanedithiol/12-ethanedithiol.gro
diff --git a/...ion/12-ethanedithiol/12-ethanedithiol.top → ...ion/12-ethanedithiol/12-ethanedithiol.top b/...ion/12-ethanedithiol/12-ethanedithiol.top → ...ion/12-ethanedithiol/12-ethanedithiol.top
diff --git a/...ion/123-propanetriol/123-propanetriol.gro → ...ion/123-propanetriol/123-propanetriol.gro b/...ion/123-propanetriol/123-propanetriol.gro → ...ion/123-propanetriol/123-propanetriol.gro
diff --git a/...ion/123-propanetriol/123-propanetriol.top → ...ion/123-propanetriol/123-propanetriol.top b/...ion/123-propanetriol/123-propanetriol.top → ...ion/123-propanetriol/123-propanetriol.top
diff --git a/...fluorobenzene/1234-tetrafluorobenzene.gro → ...fluorobenzene/1234-tetrafluorobenzene.gro b/...fluorobenzene/1234-tetrafluorobenzene.gro → ...fluorobenzene/1234-tetrafluorobenzene.gro
diff --git a/...fluorobenzene/1234-tetrafluorobenzene.top → ...fluorobenzene/1234-tetrafluorobenzene.top b/...fluorobenzene/1234-tetrafluorobenzene.top → ...fluorobenzene/1234-tetrafluorobenzene.top
diff --git a/...fluorobenzene/1235-tetrafluorobenzene.gro → ...fluorobenzene/1235-tetrafluorobenzene.gro b/...fluorobenzene/1235-tetrafluorobenzene.gro → ...fluorobenzene/1235-tetrafluorobenzene.gro
diff --git a/...fluorobenzene/1235-tetrafluorobenzene.top → ...fluorobenzene/1235-tetrafluorobenzene.top b/...fluorobenzene/1235-tetrafluorobenzene.top → ...fluorobenzene/1235-tetrafluorobenzene.top
diff --git a/...trimethylbenzene/124-trimethylbenzene.gro → ...trimethylbenzene/124-trimethylbenzene.gro b/...trimethylbenzene/124-trimethylbenzene.gro → ...trimethylbenzene/124-trimethylbenzene.gro
diff --git a/...trimethylbenzene/124-trimethylbenzene.top → ...trimethylbenzene/124-trimethylbenzene.top b/...trimethylbenzene/124-trimethylbenzene.top → ...trimethylbenzene/124-trimethylbenzene.top
diff --git a/...13-dichloropropane/13-dichloropropane.gro → ...13-dichloropropane/13-dichloropropane.gro b/...13-dichloropropane/13-dichloropropane.gro → ...13-dichloropropane/13-dichloropropane.gro
diff --git a/...13-dichloropropane/13-dichloropropane.top → ...13-dichloropropane/13-dichloropropane.top b/...13-dichloropropane/13-dichloropropane.top → ...13-dichloropropane/13-dichloropropane.top
diff --git a/...13-difluorobenzene/13-difluorobenzene.gro → ...13-difluorobenzene/13-difluorobenzene.gro b/...13-difluorobenzene/13-difluorobenzene.gro → ...13-difluorobenzene/13-difluorobenzene.gro
diff --git a/...13-difluorobenzene/13-difluorobenzene.top → ...13-difluorobenzene/13-difluorobenzene.top b/...13-difluorobenzene/13-difluorobenzene.top → ...13-difluorobenzene/13-difluorobenzene.top
diff --git a/..._validation/13-dioxolane/13-dioxolane.gro → ..._validation/13-dioxolane/13-dioxolane.gro b/..._validation/13-dioxolane/13-dioxolane.gro → ..._validation/13-dioxolane/13-dioxolane.gro
diff --git a/..._validation/13-dioxolane/13-dioxolane.top → ..._validation/13-dioxolane/13-dioxolane.top b/..._validation/13-dioxolane/13-dioxolane.top → ..._validation/13-dioxolane/13-dioxolane.top
diff --git a/...alidation/14-butanediol/14-butanediol.gro → ...alidation/14-butanediol/14-butanediol.gro b/...alidation/14-butanediol/14-butanediol.gro → ...alidation/14-butanediol/14-butanediol.gro
diff --git a/...alidation/14-butanediol/14-butanediol.top → ...alidation/14-butanediol/14-butanediol.top b/...alidation/14-butanediol/14-butanediol.top → ...alidation/14-butanediol/14-butanediol.top
diff --git a/...n/14-dichlorobutane/14-dichlorobutane.gro → ...n/14-dichlorobutane/14-dichlorobutane.gro b/...n/14-dichlorobutane/14-dichlorobutane.gro → ...n/14-dichlorobutane/14-dichlorobutane.gro
diff --git a/...n/14-dichlorobutane/14-dichlorobutane.top → ...n/14-dichlorobutane/14-dichlorobutane.top b/...n/14-dichlorobutane/14-dichlorobutane.top → ...n/14-dichlorobutane/14-dichlorobutane.top
diff --git a/...idation/15-pentanediol/15-pentanediol.gro → ...idation/15-pentanediol/15-pentanediol.gro b/...idation/15-pentanediol/15-pentanediol.gro → ...idation/15-pentanediol/15-pentanediol.gro
diff --git a/...idation/15-pentanediol/15-pentanediol.top → ...idation/15-pentanediol/15-pentanediol.top b/...idation/15-pentanediol/15-pentanediol.top → ...idation/15-pentanediol/15-pentanediol.top
diff --git a/...idation/2-aminoethanol/2-aminoethanol.gro → ...idation/2-aminoethanol/2-aminoethanol.gro b/...idation/2-aminoethanol/2-aminoethanol.gro → ...idation/2-aminoethanol/2-aminoethanol.gro
diff --git a/...idation/2-aminoethanol/2-aminoethanol.top → ...idation/2-aminoethanol/2-aminoethanol.top b/...idation/2-aminoethanol/2-aminoethanol.top → ...idation/2-aminoethanol/2-aminoethanol.top
diff --git a/...ation/2-chloroaniline/2-chloroaniline.gro → ...ation/2-chloroaniline/2-chloroaniline.gro b/...ation/2-chloroaniline/2-chloroaniline.gro → ...ation/2-chloroaniline/2-chloroaniline.gro
diff --git a/...ation/2-chloroaniline/2-chloroaniline.top → ...ation/2-chloroaniline/2-chloroaniline.top b/...ation/2-chloroaniline/2-chloroaniline.top → ...ation/2-chloroaniline/2-chloroaniline.top
diff --git a/...ation/2-chloroethanol/2-chloroethanol.gro → ...ation/2-chloroethanol/2-chloroethanol.gro b/...ation/2-chloroethanol/2-chloroethanol.gro → ...ation/2-chloroethanol/2-chloroethanol.gro
diff --git a/...ation/2-chloroethanol/2-chloroethanol.top → ...ation/2-chloroethanol/2-chloroethanol.top b/...ation/2-chloroethanol/2-chloroethanol.top → ...ation/2-chloroethanol/2-chloroethanol.top
diff --git a/opls_validation/2-heptanone/2-heptanone.gro → ...ls_validation/2-heptanone/2-heptanone.gro b/opls_validation/2-heptanone/2-heptanone.gro → ...ls_validation/2-heptanone/2-heptanone.gro
diff --git a/opls_validation/2-heptanone/2-heptanone.top → ...ls_validation/2-heptanone/2-heptanone.top b/opls_validation/2-heptanone/2-heptanone.top → ...ls_validation/2-heptanone/2-heptanone.top
diff --git a/opls_validation/2-hexanone/2-hexanone.gro → ...opls_validation/2-hexanone/2-hexanone.gro b/opls_validation/2-hexanone/2-hexanone.gro → ...opls_validation/2-hexanone/2-hexanone.gro
diff --git a/opls_validation/2-hexanone/2-hexanone.top → ...opls_validation/2-hexanone/2-hexanone.top b/opls_validation/2-hexanone/2-hexanone.top → ...opls_validation/2-hexanone/2-hexanone.top
diff --git a/...alidation/2-iodopropane/2-iodopropane.gro → ...alidation/2-iodopropane/2-iodopropane.gro b/...alidation/2-iodopropane/2-iodopropane.gro → ...alidation/2-iodopropane/2-iodopropane.gro
diff --git a/...alidation/2-iodopropane/2-iodopropane.top → ...alidation/2-iodopropane/2-iodopropane.top b/...alidation/2-iodopropane/2-iodopropane.top → ...alidation/2-iodopropane/2-iodopropane.top
diff --git a/...2-methyl-2-butanol/2-methyl-2-butanol.gro → ...2-methyl-2-butanol/2-methyl-2-butanol.gro b/...2-methyl-2-butanol/2-methyl-2-butanol.gro → ...2-methyl-2-butanol/2-methyl-2-butanol.gro
diff --git a/...2-methyl-2-butanol/2-methyl-2-butanol.top → ...2-methyl-2-butanol/2-methyl-2-butanol.top b/...2-methyl-2-butanol/2-methyl-2-butanol.top → ...2-methyl-2-butanol/2-methyl-2-butanol.top
diff --git a/...methyl-2-propanol/2-methyl-2-propanol.gro → ...methyl-2-propanol/2-methyl-2-propanol.gro b/...methyl-2-propanol/2-methyl-2-propanol.gro → ...methyl-2-propanol/2-methyl-2-propanol.gro
diff --git a/...methyl-2-propanol/2-methyl-2-propanol.top → ...methyl-2-propanol/2-methyl-2-propanol.top b/...methyl-2-propanol/2-methyl-2-propanol.top → ...methyl-2-propanol/2-methyl-2-propanol.top
diff --git a/...idation/2-methylphenol/2-methylphenol.gro → ...idation/2-methylphenol/2-methylphenol.gro b/...idation/2-methylphenol/2-methylphenol.gro → ...idation/2-methylphenol/2-methylphenol.gro
diff --git a/...idation/2-methylphenol/2-methylphenol.top → ...idation/2-methylphenol/2-methylphenol.top b/...idation/2-methylphenol/2-methylphenol.top → ...idation/2-methylphenol/2-methylphenol.top
diff --git a/...ion/2-methylpyridine/2-methylpyridine.gro → ...ion/2-methylpyridine/2-methylpyridine.gro b/...ion/2-methylpyridine/2-methylpyridine.gro → ...ion/2-methylpyridine/2-methylpyridine.gro
diff --git a/...ion/2-methylpyridine/2-methylpyridine.top → ...ion/2-methylpyridine/2-methylpyridine.top b/...ion/2-methylpyridine/2-methylpyridine.top → ...ion/2-methylpyridine/2-methylpyridine.top
diff --git a/...idation/2-nitropropane/2-nitropropane.gro → ...idation/2-nitropropane/2-nitropropane.gro b/...idation/2-nitropropane/2-nitropropane.gro → ...idation/2-nitropropane/2-nitropropane.gro
diff --git a/...idation/2-nitropropane/2-nitropropane.top → ...idation/2-nitropropane/2-nitropropane.top b/...idation/2-nitropropane/2-nitropropane.top → ...idation/2-nitropropane/2-nitropropane.top
diff --git a/...ion/2-propenenitrile/2-propenenitrile.gro → ...ion/2-propenenitrile/2-propenenitrile.gro b/...ion/2-propenenitrile/2-propenenitrile.gro → ...ion/2-propenenitrile/2-propenenitrile.gro
diff --git a/...ion/2-propenenitrile/2-propenenitrile.top → ...ion/2-propenenitrile/2-propenenitrile.top b/...ion/2-propenenitrile/2-propenenitrile.top → ...ion/2-propenenitrile/2-propenenitrile.top
diff --git a/...ation/2-propylpyrrole/2-propylpyrrole.gro → ...ation/2-propylpyrrole/2-propylpyrrole.gro b/...ation/2-propylpyrrole/2-propylpyrrole.gro → ...ation/2-propylpyrrole/2-propylpyrrole.gro
diff --git a/...ation/2-propylpyrrole/2-propylpyrrole.top → ...ation/2-propylpyrrole/2-propylpyrrole.top b/...ation/2-propylpyrrole/2-propylpyrrole.top → ...ation/2-propylpyrrole/2-propylpyrrole.top
diff --git a/...l-3-pentanone/24-dimethyl-3-pentanone.gro → ...l-3-pentanone/24-dimethyl-3-pentanone.gro b/...l-3-pentanone/24-dimethyl-3-pentanone.gro → ...l-3-pentanone/24-dimethyl-3-pentanone.gro
diff --git a/...l-3-pentanone/24-dimethyl-3-pentanone.top → ...l-3-pentanone/24-dimethyl-3-pentanone.top b/...l-3-pentanone/24-dimethyl-3-pentanone.top → ...l-3-pentanone/24-dimethyl-3-pentanone.top
diff --git a/...ation/24-pentanedione/24-pentanedione.gro → ...ation/24-pentanedione/24-pentanedione.gro b/...ation/24-pentanedione/24-pentanedione.gro → ...ation/24-pentanedione/24-pentanedione.gro
diff --git a/...ation/24-pentanedione/24-pentanedione.top → ...ation/24-pentanedione/24-pentanedione.top b/...ation/24-pentanedione/24-pentanedione.top → ...ation/24-pentanedione/24-pentanedione.top
diff --git a/...imethylpyridine/246-trimethylpyridine.gro → ...imethylpyridine/246-trimethylpyridine.gro b/...imethylpyridine/246-trimethylpyridine.gro → ...imethylpyridine/246-trimethylpyridine.gro
diff --git a/...imethylpyridine/246-trimethylpyridine.top → ...imethylpyridine/246-trimethylpyridine.top b/...imethylpyridine/246-trimethylpyridine.top → ...imethylpyridine/246-trimethylpyridine.top
diff --git a/...l-4-heptanone/26-dimethyl-4-heptanone.gro → ...l-4-heptanone/26-dimethyl-4-heptanone.gro b/...l-4-heptanone/26-dimethyl-4-heptanone.gro → ...l-4-heptanone/26-dimethyl-4-heptanone.gro
diff --git a/...l-4-heptanone/26-dimethyl-4-heptanone.top → ...l-4-heptanone/26-dimethyl-4-heptanone.top b/...l-4-heptanone/26-dimethyl-4-heptanone.top → ...l-4-heptanone/26-dimethyl-4-heptanone.top
diff --git a/...idation/3-methylphenol/3-methylphenol.gro → ...idation/3-methylphenol/3-methylphenol.gro b/...idation/3-methylphenol/3-methylphenol.gro → ...idation/3-methylphenol/3-methylphenol.gro
diff --git a/...idation/3-methylphenol/3-methylphenol.top → ...idation/3-methylphenol/3-methylphenol.top b/...idation/3-methylphenol/3-methylphenol.top → ...idation/3-methylphenol/3-methylphenol.top
diff --git a/...ion/3-methylpyridine/3-methylpyridine.gro → ...ion/3-methylpyridine/3-methylpyridine.gro b/...ion/3-methylpyridine/3-methylpyridine.gro → ...ion/3-methylpyridine/3-methylpyridine.gro
diff --git a/...ion/3-methylpyridine/3-methylpyridine.top → ...ion/3-methylpyridine/3-methylpyridine.top b/...ion/3-methylpyridine/3-methylpyridine.top → ...ion/3-methylpyridine/3-methylpyridine.top
diff --git a/opls_validation/3-pentanol/3-pentanol.gro → ...opls_validation/3-pentanol/3-pentanol.gro b/opls_validation/3-pentanol/3-pentanol.gro → ...opls_validation/3-pentanol/3-pentanol.gro
diff --git a/opls_validation/3-pentanol/3-pentanol.top → ...opls_validation/3-pentanol/3-pentanol.top b/opls_validation/3-pentanol/3-pentanol.top → ...opls_validation/3-pentanol/3-pentanol.top
diff --git a/...idation/4-methylphenol/4-methylphenol.gro → ...idation/4-methylphenol/4-methylphenol.gro b/...idation/4-methylphenol/4-methylphenol.gro → ...idation/4-methylphenol/4-methylphenol.gro
diff --git a/...idation/4-methylphenol/4-methylphenol.top → ...idation/4-methylphenol/4-methylphenol.top b/...idation/4-methylphenol/4-methylphenol.top → ...idation/4-methylphenol/4-methylphenol.top
diff --git a/...ion/4-methylpyridine/4-methylpyridine.gro → ...ion/4-methylpyridine/4-methylpyridine.gro b/...ion/4-methylpyridine/4-methylpyridine.gro → ...ion/4-methylpyridine/4-methylpyridine.gro
diff --git a/...ion/4-methylpyridine/4-methylpyridine.top → ...ion/4-methylpyridine/4-methylpyridine.top b/...ion/4-methylpyridine/4-methylpyridine.top → ...ion/4-methylpyridine/4-methylpyridine.top
diff --git a/opls_validation/E-hex-2-ene/E-hex-2-ene.gro → ...ls_validation/E-hex-2-ene/E-hex-2-ene.gro b/opls_validation/E-hex-2-ene/E-hex-2-ene.gro → ...ls_validation/E-hex-2-ene/E-hex-2-ene.gro
diff --git a/opls_validation/E-hex-2-ene/E-hex-2-ene.top → ...ls_validation/E-hex-2-ene/E-hex-2-ene.top b/opls_validation/E-hex-2-ene/E-hex-2-ene.top → ...ls_validation/E-hex-2-ene/E-hex-2-ene.top
diff --git a/...n/N-methylacetamide/N-methylacetamide.gro → ...n/N-methylacetamide/N-methylacetamide.gro b/...n/N-methylacetamide/N-methylacetamide.gro → ...n/N-methylacetamide/N-methylacetamide.gro
diff --git a/...n/N-methylacetamide/N-methylacetamide.top → ...n/N-methylacetamide/N-methylacetamide.top b/...n/N-methylacetamide/N-methylacetamide.top → ...n/N-methylacetamide/N-methylacetamide.top
diff --git a/...n/N-methylformamide/N-methylformamide.gro → ...n/N-methylformamide/N-methylformamide.gro b/...n/N-methylformamide/N-methylformamide.gro → ...n/N-methylformamide/N-methylformamide.gro
diff --git a/...n/N-methylformamide/N-methylformamide.top → ...n/N-methylformamide/N-methylformamide.top b/...n/N-methylformamide/N-methylformamide.top → ...n/N-methylformamide/N-methylformamide.top
diff --git a/...imethylacetamide/NN-dimethylacetamide.gro → ...imethylacetamide/NN-dimethylacetamide.gro b/...imethylacetamide/NN-dimethylacetamide.gro → ...imethylacetamide/NN-dimethylacetamide.gro
diff --git a/...imethylacetamide/NN-dimethylacetamide.top → ...imethylacetamide/NN-dimethylacetamide.top b/...imethylacetamide/NN-dimethylacetamide.top → ...imethylacetamide/NN-dimethylacetamide.top
diff --git a/...imethylformamide/NN-dimethylformamide.gro → ...imethylformamide/NN-dimethylformamide.gro b/...imethylformamide/NN-dimethylformamide.gro → ...imethylformamide/NN-dimethylformamide.gro
diff --git a/...imethylformamide/NN-dimethylformamide.top → ...imethylformamide/NN-dimethylformamide.top b/...imethylformamide/NN-dimethylformamide.top → ...imethylformamide/NN-dimethylformamide.top
diff --git a/opls_validation/acetamide/acetamide.gro → ...r/opls_validation/acetamide/acetamide.gro b/opls_validation/acetamide/acetamide.gro → ...r/opls_validation/acetamide/acetamide.gro
diff --git a/opls_validation/acetamide/acetamide.top → ...r/opls_validation/acetamide/acetamide.top b/opls_validation/acetamide/acetamide.top → ...r/opls_validation/acetamide/acetamide.top
diff --git a/...ion/acetic-anhydride/acetic-anhydride.gro → ...ion/acetic-anhydride/acetic-anhydride.gro b/...ion/acetic-anhydride/acetic-anhydride.gro → ...ion/acetic-anhydride/acetic-anhydride.gro
diff --git a/...ion/acetic-anhydride/acetic-anhydride.top → ...ion/acetic-anhydride/acetic-anhydride.top b/...ion/acetic-anhydride/acetic-anhydride.top → ...ion/acetic-anhydride/acetic-anhydride.top
diff --git a/opls_validation/acetone/acetone.gro → foyer/opls_validation/acetone/acetone.gro b/opls_validation/acetone/acetone.gro → foyer/opls_validation/acetone/acetone.gro
diff --git a/opls_validation/acetone/acetone.top → foyer/opls_validation/acetone/acetone.top b/opls_validation/acetone/acetone.top → foyer/opls_validation/acetone/acetone.top
diff --git a/..._validation/acetonitrile/acetonitrile.gro → ..._validation/acetonitrile/acetonitrile.gro b/..._validation/acetonitrile/acetonitrile.gro → ..._validation/acetonitrile/acetonitrile.gro
diff --git a/..._validation/acetonitrile/acetonitrile.top → ..._validation/acetonitrile/acetonitrile.top b/..._validation/acetonitrile/acetonitrile.top → ..._validation/acetonitrile/acetonitrile.top
diff --git a/..._validation/acetophenone/acetophenone.gro → ..._validation/acetophenone/acetophenone.gro b/..._validation/acetophenone/acetophenone.gro → ..._validation/acetophenone/acetophenone.gro
diff --git a/..._validation/acetophenone/acetophenone.top → ..._validation/acetophenone/acetophenone.top b/..._validation/acetophenone/acetophenone.top → ..._validation/acetophenone/acetophenone.top
diff --git a/opls_validation/anisole/anisole.gro → foyer/opls_validation/anisole/anisole.gro b/opls_validation/anisole/anisole.gro → foyer/opls_validation/anisole/anisole.gro
diff --git a/opls_validation/anisole/anisole.top → foyer/opls_validation/anisole/anisole.top b/opls_validation/anisole/anisole.top → foyer/opls_validation/anisole/anisole.top
diff --git a/..._validation/benzaldehyde/benzaldehyde.gro → ..._validation/benzaldehyde/benzaldehyde.gro b/..._validation/benzaldehyde/benzaldehyde.gro → ..._validation/benzaldehyde/benzaldehyde.gro
diff --git a/..._validation/benzaldehyde/benzaldehyde.top → ..._validation/benzaldehyde/benzaldehyde.top b/..._validation/benzaldehyde/benzaldehyde.top → ..._validation/benzaldehyde/benzaldehyde.top
diff --git a/opls_validation/benzene/benzene.gro → foyer/opls_validation/benzene/benzene.gro b/opls_validation/benzene/benzene.gro → foyer/opls_validation/benzene/benzene.gro
diff --git a/opls_validation/benzene/benzene.top → foyer/opls_validation/benzene/benzene.top b/opls_validation/benzene/benzene.top → foyer/opls_validation/benzene/benzene.top
diff --git a/..._validation/benzenethiol/benzenethiol.gro → ..._validation/benzenethiol/benzenethiol.gro b/..._validation/benzenethiol/benzenethiol.gro → ..._validation/benzenethiol/benzenethiol.gro
diff --git a/..._validation/benzenethiol/benzenethiol.top → ..._validation/benzenethiol/benzenethiol.top b/..._validation/benzenethiol/benzenethiol.top → ..._validation/benzenethiol/benzenethiol.top
diff --git a/..._validation/benzonitrile/benzonitrile.gro → ..._validation/benzonitrile/benzonitrile.gro b/..._validation/benzonitrile/benzonitrile.gro → ..._validation/benzonitrile/benzonitrile.gro
diff --git a/..._validation/benzonitrile/benzonitrile.top → ..._validation/benzonitrile/benzonitrile.top b/..._validation/benzonitrile/benzonitrile.top → ..._validation/benzonitrile/benzonitrile.top
diff --git a/...idation/benzyl-alcohol/benzyl-alcohol.gro → ...idation/benzyl-alcohol/benzyl-alcohol.gro b/...idation/benzyl-alcohol/benzyl-alcohol.gro → ...idation/benzyl-alcohol/benzyl-alcohol.gro
diff --git a/...idation/benzyl-alcohol/benzyl-alcohol.top → ...idation/benzyl-alcohol/benzyl-alcohol.top b/...idation/benzyl-alcohol/benzyl-alcohol.top → ...idation/benzyl-alcohol/benzyl-alcohol.top
diff --git a/opls_validation/biphenyl/biphenyl.gro → foyer/opls_validation/biphenyl/biphenyl.gro b/opls_validation/biphenyl/biphenyl.gro → foyer/opls_validation/biphenyl/biphenyl.gro
diff --git a/opls_validation/biphenyl/biphenyl.top → foyer/opls_validation/biphenyl/biphenyl.top b/opls_validation/biphenyl/biphenyl.top → foyer/opls_validation/biphenyl/biphenyl.top
diff --git a/opls_validation/bromoethane/bromoethane.gro → ...ls_validation/bromoethane/bromoethane.gro b/opls_validation/bromoethane/bromoethane.gro → ...ls_validation/bromoethane/bromoethane.gro
diff --git a/opls_validation/bromoethane/bromoethane.top → ...ls_validation/bromoethane/bromoethane.top b/opls_validation/bromoethane/bromoethane.top → ...ls_validation/bromoethane/bromoethane.top
diff --git a/..._validation/bromomethane/bromomethane.gro → ..._validation/bromomethane/bromomethane.gro b/..._validation/bromomethane/bromomethane.gro → ..._validation/bromomethane/bromomethane.gro
diff --git a/..._validation/bromomethane/bromomethane.top → ..._validation/bromomethane/bromomethane.top b/..._validation/bromomethane/bromomethane.top → ..._validation/bromomethane/bromomethane.top
diff --git a/..._validation/chloroethane/chloroethane.gro → ..._validation/chloroethane/chloroethane.gro b/..._validation/chloroethane/chloroethane.gro → ..._validation/chloroethane/chloroethane.gro
diff --git a/..._validation/chloroethane/chloroethane.top → ..._validation/chloroethane/chloroethane.top b/..._validation/chloroethane/chloroethane.top → ..._validation/chloroethane/chloroethane.top
diff --git a/opls_validation/cyclohexane/cyclohexane.gro → ...ls_validation/cyclohexane/cyclohexane.gro b/opls_validation/cyclohexane/cyclohexane.gro → ...ls_validation/cyclohexane/cyclohexane.gro
diff --git a/opls_validation/cyclohexane/cyclohexane.top → ...ls_validation/cyclohexane/cyclohexane.top b/opls_validation/cyclohexane/cyclohexane.top → ...ls_validation/cyclohexane/cyclohexane.top
diff --git a/...alidation/cyclohexanone/cyclohexanone.gro → ...alidation/cyclohexanone/cyclohexanone.gro b/...alidation/cyclohexanone/cyclohexanone.gro → ...alidation/cyclohexanone/cyclohexanone.gro
diff --git a/...alidation/cyclohexanone/cyclohexanone.top → ...alidation/cyclohexanone/cyclohexanone.top b/...alidation/cyclohexanone/cyclohexanone.top → ...alidation/cyclohexanone/cyclohexanone.top
diff --git a/...ation/cyclohexylamine/cyclohexylamine.gro → ...ation/cyclohexylamine/cyclohexylamine.gro b/...ation/cyclohexylamine/cyclohexylamine.gro → ...ation/cyclohexylamine/cyclohexylamine.gro
diff --git a/...ation/cyclohexylamine/cyclohexylamine.top → ...ation/cyclohexylamine/cyclohexylamine.top b/...ation/cyclohexylamine/cyclohexylamine.top → ...ation/cyclohexylamine/cyclohexylamine.top
diff --git a/...idation/cyclopentanone/cyclopentanone.gro → ...idation/cyclopentanone/cyclopentanone.gro b/...idation/cyclopentanone/cyclopentanone.gro → ...idation/cyclopentanone/cyclopentanone.gro
diff --git a/...idation/cyclopentanone/cyclopentanone.top → ...idation/cyclopentanone/cyclopentanone.top b/...idation/cyclopentanone/cyclopentanone.top → ...idation/cyclopentanone/cyclopentanone.top
diff --git a/...thyl-ketone/cyclopropyl-methyl-ketone.gro → ...thyl-ketone/cyclopropyl-methyl-ketone.gro b/...thyl-ketone/cyclopropyl-methyl-ketone.gro → ...thyl-ketone/cyclopropyl-methyl-ketone.gro
diff --git a/...thyl-ketone/cyclopropyl-methyl-ketone.top → ...thyl-ketone/cyclopropyl-methyl-ketone.top b/...thyl-ketone/cyclopropyl-methyl-ketone.top → ...thyl-ketone/cyclopropyl-methyl-ketone.top
diff --git a/...idation/dibromomethane/dibromomethane.gro → ...idation/dibromomethane/dibromomethane.gro b/...idation/dibromomethane/dibromomethane.gro → ...idation/dibromomethane/dibromomethane.gro
diff --git a/...idation/dibromomethane/dibromomethane.top → ...idation/dibromomethane/dibromomethane.top b/...idation/dibromomethane/dibromomethane.top → ...idation/dibromomethane/dibromomethane.top
diff --git a/...alidation/dibutyl-ether/dibutyl-ether.gro → ...alidation/dibutyl-ether/dibutyl-ether.gro b/...alidation/dibutyl-ether/dibutyl-ether.gro → ...alidation/dibutyl-ether/dibutyl-ether.gro
diff --git a/...alidation/dibutyl-ether/dibutyl-ether.top → ...alidation/dibutyl-ether/dibutyl-ether.top b/...alidation/dibutyl-ether/dibutyl-ether.top → ...alidation/dibutyl-ether/dibutyl-ether.top
diff --git a/..._validation/dibutylamine/dibutylamine.gro → ..._validation/dibutylamine/dibutylamine.gro b/..._validation/dibutylamine/dibutylamine.gro → ..._validation/dibutylamine/dibutylamine.gro
diff --git a/..._validation/dibutylamine/dibutylamine.top → ..._validation/dibutylamine/dibutylamine.top b/..._validation/dibutylamine/dibutylamine.top → ..._validation/dibutylamine/dibutylamine.top
diff --git a/...rofluoromethane/dichlorofluoromethane.gro → ...rofluoromethane/dichlorofluoromethane.gro b/...rofluoromethane/dichlorofluoromethane.gro → ...rofluoromethane/dichlorofluoromethane.gro
diff --git a/...rofluoromethane/dichlorofluoromethane.top → ...rofluoromethane/dichlorofluoromethane.top b/...rofluoromethane/dichlorofluoromethane.top → ...rofluoromethane/dichlorofluoromethane.top
diff --git a/...ation/dichloromethane/dichloromethane.gro → ...ation/dichloromethane/dichloromethane.gro b/...ation/dichloromethane/dichloromethane.gro → ...ation/dichloromethane/dichloromethane.gro
diff --git a/...ation/dichloromethane/dichloromethane.top → ...ation/dichloromethane/dichloromethane.top b/...ation/dichloromethane/dichloromethane.top → ...ation/dichloromethane/dichloromethane.top
diff --git a/...idation/diethanolamine/diethanolamine.gro → ...idation/diethanolamine/diethanolamine.gro b/...idation/diethanolamine/diethanolamine.gro → ...idation/diethanolamine/diethanolamine.gro
diff --git a/...idation/diethanolamine/diethanolamine.top → ...idation/diethanolamine/diethanolamine.top b/...idation/diethanolamine/diethanolamine.top → ...idation/diethanolamine/diethanolamine.top
diff --git a/...n/diethyl-carbonate/diethyl-carbonate.gro → ...n/diethyl-carbonate/diethyl-carbonate.gro b/...n/diethyl-carbonate/diethyl-carbonate.gro → ...n/diethyl-carbonate/diethyl-carbonate.gro
diff --git a/...n/diethyl-carbonate/diethyl-carbonate.top → ...n/diethyl-carbonate/diethyl-carbonate.top b/...n/diethyl-carbonate/diethyl-carbonate.top → ...n/diethyl-carbonate/diethyl-carbonate.top
diff --git a/...ion/diethyl-malonate/diethyl-malonate.gro → ...ion/diethyl-malonate/diethyl-malonate.gro b/...ion/diethyl-malonate/diethyl-malonate.gro → ...ion/diethyl-malonate/diethyl-malonate.gro
diff --git a/...ion/diethyl-malonate/diethyl-malonate.top → ...ion/diethyl-malonate/diethyl-malonate.top b/...ion/diethyl-malonate/diethyl-malonate.top → ...ion/diethyl-malonate/diethyl-malonate.top
diff --git a/...ation/diethyl-sulfide/diethyl-sulfide.gro → ...ation/diethyl-sulfide/diethyl-sulfide.gro b/...ation/diethyl-sulfide/diethyl-sulfide.gro → ...ation/diethyl-sulfide/diethyl-sulfide.gro
diff --git a/...ation/diethyl-sulfide/diethyl-sulfide.top → ...ation/diethyl-sulfide/diethyl-sulfide.top b/...ation/diethyl-sulfide/diethyl-sulfide.top → ...ation/diethyl-sulfide/diethyl-sulfide.top
diff --git a/..._validation/diethylamine/diethylamine.gro → ..._validation/diethylamine/diethylamine.gro b/..._validation/diethylamine/diethylamine.gro → ..._validation/diethylamine/diethylamine.gro
diff --git a/..._validation/diethylamine/diethylamine.top → ..._validation/diethylamine/diethylamine.top b/..._validation/diethylamine/diethylamine.top → ..._validation/diethylamine/diethylamine.top
diff --git a/...ther/diethylene-glycol-dimethyl-ether.gro → ...ther/diethylene-glycol-dimethyl-ether.gro b/...ther/diethylene-glycol-dimethyl-ether.gro → ...ther/diethylene-glycol-dimethyl-ether.gro
diff --git a/...ther/diethylene-glycol-dimethyl-ether.top → ...ther/diethylene-glycol-dimethyl-ether.top b/...ther/diethylene-glycol-dimethyl-ether.top → ...ther/diethylene-glycol-dimethyl-ether.top
diff --git a/...n/diethylene-glycol/diethylene-glycol.gro → ...n/diethylene-glycol/diethylene-glycol.gro b/...n/diethylene-glycol/diethylene-glycol.gro → ...n/diethylene-glycol/diethylene-glycol.gro
diff --git a/...n/diethylene-glycol/diethylene-glycol.top → ...n/diethylene-glycol/diethylene-glycol.top b/...n/diethylene-glycol/diethylene-glycol.top → ...n/diethylene-glycol/diethylene-glycol.top
diff --git a/...n/diisopropyl-ether/diisopropyl-ether.gro → ...n/diisopropyl-ether/diisopropyl-ether.gro b/...n/diisopropyl-ether/diisopropyl-ether.gro → ...n/diisopropyl-ether/diisopropyl-ether.gro
diff --git a/...n/diisopropyl-ether/diisopropyl-ether.top → ...n/diisopropyl-ether/diisopropyl-ether.top b/...n/diisopropyl-ether/diisopropyl-ether.top → ...n/diisopropyl-ether/diisopropyl-ether.top
diff --git a/...ion/diisopropylamine/diisopropylamine.gro → ...ion/diisopropylamine/diisopropylamine.gro b/...ion/diisopropylamine/diisopropylamine.gro → ...ion/diisopropylamine/diisopropylamine.gro
diff --git a/...ion/diisopropylamine/diisopropylamine.top → ...ion/diisopropylamine/diisopropylamine.top b/...ion/diisopropylamine/diisopropylamine.top → ...ion/diisopropylamine/diisopropylamine.top
diff --git a/...ion/dimethoxymethane/dimethoxymethane.gro → ...ion/dimethoxymethane/dimethoxymethane.gro b/...ion/dimethoxymethane/dimethoxymethane.gro → ...ion/dimethoxymethane/dimethoxymethane.gro
diff --git a/...ion/dimethoxymethane/dimethoxymethane.top → ...ion/dimethoxymethane/dimethoxymethane.top b/...ion/dimethoxymethane/dimethoxymethane.top → ...ion/dimethoxymethane/dimethoxymethane.top
diff --git a/...dimethyl-disulfide/dimethyl-disulfide.gro → ...dimethyl-disulfide/dimethyl-disulfide.gro b/...dimethyl-disulfide/dimethyl-disulfide.gro → ...dimethyl-disulfide/dimethyl-disulfide.gro
diff --git a/...dimethyl-disulfide/dimethyl-disulfide.top → ...dimethyl-disulfide/dimethyl-disulfide.top b/...dimethyl-disulfide/dimethyl-disulfide.top → ...dimethyl-disulfide/dimethyl-disulfide.top
diff --git a/...ion/dimethyl-sulfide/dimethyl-sulfide.gro → ...ion/dimethyl-sulfide/dimethyl-sulfide.gro b/...ion/dimethyl-sulfide/dimethyl-sulfide.gro → ...ion/dimethyl-sulfide/dimethyl-sulfide.gro
diff --git a/...ion/dimethyl-sulfide/dimethyl-sulfide.top → ...ion/dimethyl-sulfide/dimethyl-sulfide.top b/...ion/dimethyl-sulfide/dimethyl-sulfide.top → ...ion/dimethyl-sulfide/dimethyl-sulfide.top
diff --git a/...dimethyl-sulfoxide/dimethyl-sulfoxide.gro → ...dimethyl-sulfoxide/dimethyl-sulfoxide.gro b/...dimethyl-sulfoxide/dimethyl-sulfoxide.gro → ...dimethyl-sulfoxide/dimethyl-sulfoxide.gro
diff --git a/...dimethyl-sulfoxide/dimethyl-sulfoxide.top → ...dimethyl-sulfoxide/dimethyl-sulfoxide.top b/...dimethyl-sulfoxide/dimethyl-sulfoxide.top → ...dimethyl-sulfoxide/dimethyl-sulfoxide.top
diff --git a/...alidation/dimethylether/dimethylether.gro → ...alidation/dimethylether/dimethylether.gro b/...alidation/dimethylether/dimethylether.gro → ...alidation/dimethylether/dimethylether.gro
diff --git a/...alidation/dimethylether/dimethylether.top → ...alidation/dimethylether/dimethylether.top b/...alidation/dimethylether/dimethylether.top → ...alidation/dimethylether/dimethylether.top
diff --git a/...idation/diphenyl-ether/diphenyl-ether.gro → ...idation/diphenyl-ether/diphenyl-ether.gro b/...idation/diphenyl-ether/diphenyl-ether.gro → ...idation/diphenyl-ether/diphenyl-ether.gro
diff --git a/...idation/diphenyl-ether/diphenyl-ether.top → ...idation/diphenyl-ether/diphenyl-ether.top b/...idation/diphenyl-ether/diphenyl-ether.top → ...idation/diphenyl-ether/diphenyl-ether.top
diff --git a/opls_validation/ethane/ethane.mol2 → foyer/opls_validation/ethane/ethane.mol2 b/opls_validation/ethane/ethane.mol2 → foyer/opls_validation/ethane/ethane.mol2
diff --git a/opls_validation/ethanol/ethanol.gro → foyer/opls_validation/ethanol/ethanol.gro b/opls_validation/ethanol/ethanol.gro → foyer/opls_validation/ethanol/ethanol.gro
diff --git a/opls_validation/ethanol/ethanol.top → foyer/opls_validation/ethanol/ethanol.top b/opls_validation/ethanol/ethanol.top → foyer/opls_validation/ethanol/ethanol.top
diff --git a/...alidation/ethyl-acetate/ethyl-acetate.gro → ...alidation/ethyl-acetate/ethyl-acetate.gro b/...alidation/ethyl-acetate/ethyl-acetate.gro → ...alidation/ethyl-acetate/ethyl-acetate.gro
diff --git a/...alidation/ethyl-acetate/ethyl-acetate.top → ...alidation/ethyl-acetate/ethyl-acetate.top b/...alidation/ethyl-acetate/ethyl-acetate.top → ...alidation/ethyl-acetate/ethyl-acetate.top
diff --git a/...ion/ethyl-propanoate/ethyl-propanoate.gro → ...ion/ethyl-propanoate/ethyl-propanoate.gro b/...ion/ethyl-propanoate/ethyl-propanoate.gro → ...ion/ethyl-propanoate/ethyl-propanoate.gro
diff --git a/...ion/ethyl-propanoate/ethyl-propanoate.top → ...ion/ethyl-propanoate/ethyl-propanoate.top b/...ion/ethyl-propanoate/ethyl-propanoate.top → ...ion/ethyl-propanoate/ethyl-propanoate.top
diff --git a/...n/ethyl-vinyl-ether/ethyl-vinyl-ether.gro → ...n/ethyl-vinyl-ether/ethyl-vinyl-ether.gro b/...n/ethyl-vinyl-ether/ethyl-vinyl-ether.gro → ...n/ethyl-vinyl-ether/ethyl-vinyl-ether.gro
diff --git a/...n/ethyl-vinyl-ether/ethyl-vinyl-ether.top → ...n/ethyl-vinyl-ether/ethyl-vinyl-ether.top b/...n/ethyl-vinyl-ether/ethyl-vinyl-ether.top → ...n/ethyl-vinyl-ether/ethyl-vinyl-ether.top
diff --git a/..._validation/ethylbenzene/ethylbenzene.gro → ..._validation/ethylbenzene/ethylbenzene.gro b/..._validation/ethylbenzene/ethylbenzene.gro → ..._validation/ethylbenzene/ethylbenzene.gro
diff --git a/..._validation/ethylbenzene/ethylbenzene.top → ..._validation/ethylbenzene/ethylbenzene.top b/..._validation/ethylbenzene/ethylbenzene.top → ..._validation/ethylbenzene/ethylbenzene.top
diff --git a/...ethylene-carbonate/ethylene-carbonate.gro → ...ethylene-carbonate/ethylene-carbonate.gro b/...ethylene-carbonate/ethylene-carbonate.gro → ...ethylene-carbonate/ethylene-carbonate.gro
diff --git a/...ethylene-carbonate/ethylene-carbonate.top → ...ethylene-carbonate/ethylene-carbonate.top b/...ethylene-carbonate/ethylene-carbonate.top → ...ethylene-carbonate/ethylene-carbonate.top
diff --git a/...alidation/fluorobenzene/fluorobenzene.gro → ...alidation/fluorobenzene/fluorobenzene.gro b/...alidation/fluorobenzene/fluorobenzene.gro → ...alidation/fluorobenzene/fluorobenzene.gro
diff --git a/...alidation/fluorobenzene/fluorobenzene.top → ...alidation/fluorobenzene/fluorobenzene.top b/...alidation/fluorobenzene/fluorobenzene.top → ...alidation/fluorobenzene/fluorobenzene.top
diff --git a/..._validation/formaldehyde/formaldehyde.gro → ..._validation/formaldehyde/formaldehyde.gro b/..._validation/formaldehyde/formaldehyde.gro → ..._validation/formaldehyde/formaldehyde.gro
diff --git a/..._validation/formaldehyde/formaldehyde.top → ..._validation/formaldehyde/formaldehyde.top b/..._validation/formaldehyde/formaldehyde.top → ..._validation/formaldehyde/formaldehyde.top
diff --git a/opls_validation/formamide/formamide.gro → ...r/opls_validation/formamide/formamide.gro b/opls_validation/formamide/formamide.gro → ...r/opls_validation/formamide/formamide.gro
diff --git a/opls_validation/formamide/formamide.top → ...r/opls_validation/formamide/formamide.top b/opls_validation/formamide/formamide.top → ...r/opls_validation/formamide/formamide.top
diff --git a/opls_validation/formic-acid/formic-acid.gro → ...ls_validation/formic-acid/formic-acid.gro b/opls_validation/formic-acid/formic-acid.gro → ...ls_validation/formic-acid/formic-acid.gro
diff --git a/opls_validation/formic-acid/formic-acid.top → ...ls_validation/formic-acid/formic-acid.top b/opls_validation/formic-acid/formic-acid.top → ...ls_validation/formic-acid/formic-acid.top
diff --git a/opls_validation/furan/furan.gro → foyer/opls_validation/furan/furan.gro b/opls_validation/furan/furan.gro → foyer/opls_validation/furan/furan.gro
diff --git a/opls_validation/furan/furan.top → foyer/opls_validation/furan/furan.top b/opls_validation/furan/furan.top → foyer/opls_validation/furan/furan.top
diff --git a/...mma-butyrolactone/gamma-butyrolactone.gro → ...mma-butyrolactone/gamma-butyrolactone.gro b/...mma-butyrolactone/gamma-butyrolactone.gro → ...mma-butyrolactone/gamma-butyrolactone.gro
diff --git a/...mma-butyrolactone/gamma-butyrolactone.top → ...mma-butyrolactone/gamma-butyrolactone.top b/...mma-butyrolactone/gamma-butyrolactone.top → ...mma-butyrolactone/gamma-butyrolactone.top
diff --git a/opls_validation/isobutane/isobutane.gro → ...r/opls_validation/isobutane/isobutane.gro b/opls_validation/isobutane/isobutane.gro → ...r/opls_validation/isobutane/isobutane.gro
diff --git a/opls_validation/isobutane/isobutane.top → ...r/opls_validation/isobutane/isobutane.top b/opls_validation/isobutane/isobutane.top → ...r/opls_validation/isobutane/isobutane.top
diff --git a/...idation/isopropylamine/isopropylamine.gro → ...idation/isopropylamine/isopropylamine.gro b/...idation/isopropylamine/isopropylamine.gro → ...idation/isopropylamine/isopropylamine.gro
diff --git a/...idation/isopropylamine/isopropylamine.top → ...idation/isopropylamine/isopropylamine.top b/...idation/isopropylamine/isopropylamine.top → ...idation/isopropylamine/isopropylamine.top
diff --git a/...ion/isopropylbenzene/isopropylbenzene.gro → ...ion/isopropylbenzene/isopropylbenzene.gro b/...ion/isopropylbenzene/isopropylbenzene.gro → ...ion/isopropylbenzene/isopropylbenzene.gro
diff --git a/...ion/isopropylbenzene/isopropylbenzene.top → ...ion/isopropylbenzene/isopropylbenzene.top b/...ion/isopropylbenzene/isopropylbenzene.top → ...ion/isopropylbenzene/isopropylbenzene.top
diff --git a/..._validation/isoquinoline/isoquinoline.gro → ..._validation/isoquinoline/isoquinoline.gro b/..._validation/isoquinoline/isoquinoline.gro → ..._validation/isoquinoline/isoquinoline.gro
diff --git a/..._validation/isoquinoline/isoquinoline.top → ..._validation/isoquinoline/isoquinoline.top b/..._validation/isoquinoline/isoquinoline.top → ..._validation/isoquinoline/isoquinoline.top
diff --git a/opls_validation/methane/methane.mol2 → foyer/opls_validation/methane/methane.mol2 b/opls_validation/methane/methane.mol2 → foyer/opls_validation/methane/methane.mol2
diff --git a/opls_validation/methanol/methanol.gro → foyer/opls_validation/methanol/methanol.gro b/opls_validation/methanol/methanol.gro → foyer/opls_validation/methanol/methanol.gro
diff --git a/opls_validation/methanol/methanol.top → foyer/opls_validation/methanol/methanol.top b/opls_validation/methanol/methanol.top → foyer/opls_validation/methanol/methanol.top
diff --git a/...idation/methyl-acetate/methyl-acetate.gro → ...idation/methyl-acetate/methyl-acetate.gro b/...idation/methyl-acetate/methyl-acetate.gro → ...idation/methyl-acetate/methyl-acetate.gro
diff --git a/...idation/methyl-acetate/methyl-acetate.top → ...idation/methyl-acetate/methyl-acetate.top b/...idation/methyl-acetate/methyl-acetate.top → ...idation/methyl-acetate/methyl-acetate.top
diff --git a/...ation/methyl-benzoate/methyl-benzoate.gro → ...ation/methyl-benzoate/methyl-benzoate.gro b/...ation/methyl-benzoate/methyl-benzoate.gro → ...ation/methyl-benzoate/methyl-benzoate.gro
diff --git a/...ation/methyl-benzoate/methyl-benzoate.top → ...ation/methyl-benzoate/methyl-benzoate.top b/...ation/methyl-benzoate/methyl-benzoate.top → ...ation/methyl-benzoate/methyl-benzoate.top
diff --git a/...idation/methyl-formate/methyl-formate.gro → ...idation/methyl-formate/methyl-formate.gro b/...idation/methyl-formate/methyl-formate.gro → ...idation/methyl-formate/methyl-formate.gro
diff --git a/...idation/methyl-formate/methyl-formate.top → ...idation/methyl-formate/methyl-formate.top b/...idation/methyl-formate/methyl-formate.top → ...idation/methyl-formate/methyl-formate.top
diff --git a/...thyl-methacrylate/methyl-methacrylate.gro → ...thyl-methacrylate/methyl-methacrylate.gro b/...thyl-methacrylate/methyl-methacrylate.gro → ...thyl-methacrylate/methyl-methacrylate.gro
diff --git a/...thyl-methacrylate/methyl-methacrylate.top → ...thyl-methacrylate/methyl-methacrylate.top b/...thyl-methacrylate/methyl-methacrylate.top → ...thyl-methacrylate/methyl-methacrylate.top
diff --git a/...n/methyl-salicylate/methyl-salicylate.gro → ...n/methyl-salicylate/methyl-salicylate.gro b/...n/methyl-salicylate/methyl-salicylate.gro → ...n/methyl-salicylate/methyl-salicylate.gro
diff --git a/...n/methyl-salicylate/methyl-salicylate.top → ...n/methyl-salicylate/methyl-salicylate.top b/...n/methyl-salicylate/methyl-salicylate.top → ...n/methyl-salicylate/methyl-salicylate.top
diff --git a/...alidation/methyloxirane/methyloxirane.gro → ...alidation/methyloxirane/methyloxirane.gro b/...alidation/methyloxirane/methyloxirane.gro → ...alidation/methyloxirane/methyloxirane.gro
diff --git a/...alidation/methyloxirane/methyloxirane.top → ...alidation/methyloxirane/methyloxirane.top b/...alidation/methyloxirane/methyloxirane.top → ...alidation/methyloxirane/methyloxirane.top
diff --git a/opls_validation/morpholine/morpholine.gro → ...opls_validation/morpholine/morpholine.gro b/opls_validation/morpholine/morpholine.gro → ...opls_validation/morpholine/morpholine.gro
diff --git a/opls_validation/morpholine/morpholine.top → ...opls_validation/morpholine/morpholine.top b/opls_validation/morpholine/morpholine.top → ...opls_validation/morpholine/morpholine.top
diff --git a/..._validation/n-butylamine/n-butylamine.gro → ..._validation/n-butylamine/n-butylamine.gro b/..._validation/n-butylamine/n-butylamine.gro → ..._validation/n-butylamine/n-butylamine.gro
diff --git a/..._validation/n-butylamine/n-butylamine.top → ..._validation/n-butylamine/n-butylamine.top b/..._validation/n-butylamine/n-butylamine.top → ..._validation/n-butylamine/n-butylamine.top
diff --git a/opls_validation/neopentane/neopentane.mol2 → ...pls_validation/neopentane/neopentane.mol2 b/opls_validation/neopentane/neopentane.mol2 → ...pls_validation/neopentane/neopentane.mol2
diff --git a/..._validation/nitrobenzene/nitrobenzene.gro → ..._validation/nitrobenzene/nitrobenzene.gro b/..._validation/nitrobenzene/nitrobenzene.gro → ..._validation/nitrobenzene/nitrobenzene.gro
diff --git a/..._validation/nitrobenzene/nitrobenzene.top → ..._validation/nitrobenzene/nitrobenzene.top b/..._validation/nitrobenzene/nitrobenzene.top → ..._validation/nitrobenzene/nitrobenzene.top
diff --git a/opls_validation/nitroethane/nitroethane.gro → ...ls_validation/nitroethane/nitroethane.gro b/opls_validation/nitroethane/nitroethane.gro → ...ls_validation/nitroethane/nitroethane.gro
diff --git a/opls_validation/nitroethane/nitroethane.top → ...ls_validation/nitroethane/nitroethane.top b/opls_validation/nitroethane/nitroethane.top → ...ls_validation/nitroethane/nitroethane.top
diff --git a/..._validation/nitromethane/nitromethane.gro → ..._validation/nitromethane/nitromethane.gro b/..._validation/nitromethane/nitromethane.gro → ..._validation/nitromethane/nitromethane.gro
diff --git a/..._validation/nitromethane/nitromethane.top → ..._validation/nitromethane/nitromethane.top b/..._validation/nitromethane/nitromethane.top → ..._validation/nitromethane/nitromethane.top
diff --git a/opls_validation/o-xylene/o-xylene.gro → foyer/opls_validation/o-xylene/o-xylene.gro b/opls_validation/o-xylene/o-xylene.gro → foyer/opls_validation/o-xylene/o-xylene.gro
diff --git a/opls_validation/o-xylene/o-xylene.top → foyer/opls_validation/o-xylene/o-xylene.top b/opls_validation/o-xylene/o-xylene.top → foyer/opls_validation/o-xylene/o-xylene.top
diff --git a/opls_validation/oplsaa.ff/ffbonded.itp → foyer/opls_validation/oplsaa.ff/ffbonded.itp b/opls_validation/oplsaa.ff/ffbonded.itp → foyer/opls_validation/oplsaa.ff/ffbonded.itp
diff --git a/opls_validation/oplsaa.ff/ffnonbonded.itp → ...opls_validation/oplsaa.ff/ffnonbonded.itp b/opls_validation/oplsaa.ff/ffnonbonded.itp → ...opls_validation/oplsaa.ff/ffnonbonded.itp
diff --git a/opls_validation/oplsaa.ff/forcefield.itp → .../opls_validation/oplsaa.ff/forcefield.itp b/opls_validation/oplsaa.ff/forcefield.itp → .../opls_validation/oplsaa.ff/forcefield.itp
diff --git a/opls_validation/oplsaa.ff/forcefield.xml → .../opls_validation/oplsaa.ff/forcefield.xml b/opls_validation/oplsaa.ff/forcefield.xml → .../opls_validation/oplsaa.ff/forcefield.xml
diff --git a/opls_validation/paraldehyde/paraldehyde.gro → ...ls_validation/paraldehyde/paraldehyde.gro b/opls_validation/paraldehyde/paraldehyde.gro → ...ls_validation/paraldehyde/paraldehyde.gro
diff --git a/opls_validation/paraldehyde/paraldehyde.top → ...ls_validation/paraldehyde/paraldehyde.top b/opls_validation/paraldehyde/paraldehyde.top → ...ls_validation/paraldehyde/paraldehyde.top
diff --git a/...n/pentachloroethane/pentachloroethane.gro → ...n/pentachloroethane/pentachloroethane.gro b/...n/pentachloroethane/pentachloroethane.gro → ...n/pentachloroethane/pentachloroethane.gro
diff --git a/...n/pentachloroethane/pentachloroethane.top → ...n/pentachloroethane/pentachloroethane.top b/...n/pentachloroethane/pentachloroethane.top → ...n/pentachloroethane/pentachloroethane.top
diff --git a/...idation/pentanenitrile/pentanenitrile.gro → ...idation/pentanenitrile/pentanenitrile.gro b/...idation/pentanenitrile/pentanenitrile.gro → ...idation/pentanenitrile/pentanenitrile.gro
diff --git a/...idation/pentanenitrile/pentanenitrile.top → ...idation/pentanenitrile/pentanenitrile.top b/...idation/pentanenitrile/pentanenitrile.top → ...idation/pentanenitrile/pentanenitrile.top
diff --git a/opls_validation/phenol/phenol.gro → foyer/opls_validation/phenol/phenol.gro b/opls_validation/phenol/phenol.gro → foyer/opls_validation/phenol/phenol.gro
diff --git a/opls_validation/phenol/phenol.top → foyer/opls_validation/phenol/phenol.top b/opls_validation/phenol/phenol.top → foyer/opls_validation/phenol/phenol.top
diff --git a/opls_validation/propane/propane.mol2 → foyer/opls_validation/propane/propane.mol2 b/opls_validation/propane/propane.mol2 → foyer/opls_validation/propane/propane.mol2
diff --git a/...idation/propanenitrile/propanenitrile.gro → ...idation/propanenitrile/propanenitrile.gro b/...idation/propanenitrile/propanenitrile.gro → ...idation/propanenitrile/propanenitrile.gro
diff --git a/...idation/propanenitrile/propanenitrile.top → ...idation/propanenitrile/propanenitrile.top b/...idation/propanenitrile/propanenitrile.top → ...idation/propanenitrile/propanenitrile.top
diff --git a/opls_validation/propene/propene.mol2 → foyer/opls_validation/propene/propene.mol2 b/opls_validation/propene/propene.mol2 → foyer/opls_validation/propene/propene.mol2
diff --git a/...idation/propionic-acid/propionic-acid.gro → ...idation/propionic-acid/propionic-acid.gro b/...idation/propionic-acid/propionic-acid.gro → ...idation/propionic-acid/propionic-acid.gro
diff --git a/...idation/propionic-acid/propionic-acid.top → ...idation/propionic-acid/propionic-acid.top b/...idation/propionic-acid/propionic-acid.top → ...idation/propionic-acid/propionic-acid.top
diff --git a/opls_validation/propylamine/propylamine.gro → ...ls_validation/propylamine/propylamine.gro b/opls_validation/propylamine/propylamine.gro → ...ls_validation/propylamine/propylamine.gro
diff --git a/opls_validation/propylamine/propylamine.top → ...ls_validation/propylamine/propylamine.top b/opls_validation/propylamine/propylamine.top → ...ls_validation/propylamine/propylamine.top
diff --git a/opls_validation/propyne/propyne.gro → foyer/opls_validation/propyne/propyne.gro b/opls_validation/propyne/propyne.gro → foyer/opls_validation/propyne/propyne.gro
diff --git a/opls_validation/propyne/propyne.top → foyer/opls_validation/propyne/propyne.top b/opls_validation/propyne/propyne.top → foyer/opls_validation/propyne/propyne.top
diff --git a/opls_validation/pyridine/pyridine.gro → foyer/opls_validation/pyridine/pyridine.gro b/opls_validation/pyridine/pyridine.gro → foyer/opls_validation/pyridine/pyridine.gro
diff --git a/opls_validation/pyridine/pyridine.top → foyer/opls_validation/pyridine/pyridine.top b/opls_validation/pyridine/pyridine.top → foyer/opls_validation/pyridine/pyridine.top
diff --git a/opls_validation/pyrimidine/pyrimidine.gro → ...opls_validation/pyrimidine/pyrimidine.gro b/opls_validation/pyrimidine/pyrimidine.gro → ...opls_validation/pyrimidine/pyrimidine.gro
diff --git a/opls_validation/pyrimidine/pyrimidine.top → ...opls_validation/pyrimidine/pyrimidine.top b/opls_validation/pyrimidine/pyrimidine.top → ...opls_validation/pyrimidine/pyrimidine.top
diff --git a/opls_validation/pyrrole/pyrrole.gro → foyer/opls_validation/pyrrole/pyrrole.gro b/opls_validation/pyrrole/pyrrole.gro → foyer/opls_validation/pyrrole/pyrrole.gro
diff --git a/opls_validation/pyrrole/pyrrole.top → foyer/opls_validation/pyrrole/pyrrole.top b/opls_validation/pyrrole/pyrrole.top → foyer/opls_validation/pyrrole/pyrrole.top