1.0.0 release

.gitattributes

@@ -1 +1,2 @@
 offPELE/_version.py export-subst
+*.py diff=python

.github/workflows/test.yml

@@ -35,7 +35,7 @@ jobs:
         conda info
         conda list
 
-    - name: Install offpele
+    - name: Install peleffy
       shell: bash -l {0}
       run: |
         python -m pip install --no-deps -v .
@@ -51,7 +51,7 @@ jobs:
     - name: Test with pytest
       shell: bash -l {0}
       run: |
-        pytest -r fE --tb=short --cov=offpele --cov-config=setup.cfg offpele/
+        pytest -r fE --tb=short --cov=peleffy --cov-config=setup.cfg peleffy/
 
     - name: Codecov
       shell: bash -l {0}

MANIFEST.in

@@ -1,2 +1,2 @@
 include versioneer.py
-include offpele/_version.py
+include peleffy/_version.py

README.md

@@ -1,10 +1,12 @@
-| **About** | [![License](https://img.shields.io/badge/License-MIT-blue.svg)](LICENSE) [![Python](https://img.shields.io/badge/python-3.6%2C%203.7-blue.svg)](https://martimunicoy.github.io/offpele) [![Release](https://img.shields.io/github/release/martimunicoy/offpele.svg?include_prereleases)](https://github.com/martimunicoy/offpele/releases/) |
+| **About** | [![License](https://img.shields.io/badge/License-MIT-blue.svg)](LICENSE) [![Python](https://img.shields.io/badge/python-3.6%2C%203.7-blue.svg)](https://martimunicoy.github.io/peleffy) [![Release](https://img.shields.io/github/release/martimunicoy/peleffy.svg?include_prereleases)](https://github.com/martimunicoy/peleffy/releases/) |
 | :------ | :------- |
-| **Status** | [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/martimunicoy/offpele.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/martimunicoy/offpele/context:python) [![Test](https://github.com/martimunicoy/offpele/workflows/Test/badge.svg)](https://github.com/martimunicoy/offpele/actions?query=workflow%3ATest) [![codecov](https://codecov.io/gh/martimunicoy/offpele/branch/master/graph/badge.svg)](https://codecov.io/gh/martimunicoy/offpele) |
-| **Installation** | [![Conda](https://img.shields.io/conda/v/martimunicoy/offpele.svg)](https://anaconda.org/martimunicoy/offpele) [![PyPI](https://img.shields.io/pypi/v/offpele)](https://pypi.org/project/offpele/) |
+| **Status** | [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/martimunicoy/peleffy.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/martimunicoy/peleffy/context:python) [![Test](https://github.com/martimunicoy/peleffy/workflows/Test/badge.svg)](https://github.com/martimunicoy/peleffy/actions?query=workflow%3ATest) [![codecov](https://codecov.io/gh/martimunicoy/peleffy/branch/master/graph/badge.svg)](https://codecov.io/gh/martimunicoy/peleffy) |
+| **Installation** | [![Conda](https://img.shields.io/conda/v/martimunicoy/peleffy.svg)](https://anaconda.org/martimunicoy/peleffy) [![PyPI](https://img.shields.io/pypi/v/peleffy)](https://pypi.org/project/peleffy/) |
 
-# Open Force Field to PELE
-The `offpele` (Open Force Field to PELE) is a Python package that builds [PELE](https://pele.bsc.es/pele.wt)-compatible force field templates using the [Open Force Field toolkit](https://github.com/openforcefield/openforcefield).
+# PELE Force Field Yielder
+The `peleffy` (PELE Force Field Yielder) is a Python package that builds [PELE](https://pele.bsc.es/pele.wt)-compatible force field templates. The current supported force fields are:
+- Any force field from the [Open Force Field toolkit](https://github.com/openforcefield/openforcefield).
+- OPLS2005.
 
 ## Documentation
-The documentation for the `offpele` package is available at [GitHub Pages](https://martimunicoy.github.io/offpele).
+The documentation for the `peleffy` package is available at [GitHub Pages](https://martimunicoy.github.io/peleffy).

devtools/conda/meta.yaml

@@ -1,7 +1,7 @@
 {% set data = load_setup_py_data() %}
 
 package:
-  name: offpele
+  name: peleffy
   version: {{ data.get('version') }}
 
 source:
@@ -29,5 +29,5 @@ requirements:
     - openforcefield==0.7.1
 
 about:
-  home: https://github.com/martimunicoy/offpele
+  home: https://github.com/martimunicoy/peleffy
   license: MIT

docs/charge.rst

@@ -6,7 +6,7 @@ Charge methods
 This module provides different methods to calculate partial charges
 for PELE.
 
-.. currentmodule:: offpele.charge
+.. currentmodule:: peleffy.charge
 
 Primary objects
 ---------------

docs/conf.py

@@ -83,8 +83,8 @@ def add_source_parser(_old_add_source_parser, self, *args, **kwargs):
 source_suffix = ['.rst', '.md']
 master_doc = 'index'
 
-import offpele
-version = offpele.__version__
+import peleffy
+version = peleffy.__version__
 
 pygments_style = 'sphinx'
 

docs/forcefield.rst

@@ -0,0 +1,21 @@
+.. _forcefield ::
+
+Forcefield methods
+==============
+
+This module defines the different force fields that are available
+to parameterize molecules for PELE.
+
+.. currentmodule:: peleffy.forcefield
+
+Primary objects
+---------------
+
+.. autosummary::
+    :nosignatures:
+    :toctree: api/autogenerated
+    :template: class.rst
+
+    OpenForceField
+    OPLS2005ForceField
+    OpenFFOPLS2005ForceField

docs/index.rst

@@ -1,9 +1,11 @@
-Open Force Field for PELE
-=========================
+PELE Force Field Yielder
+========================
 
-The Open Force Field for PELE is a Python package that builds
-PELE-compatible force field templates using the Open Force Field
-toolkit.
+The `peleffy` (PELE Force Field Yielder) is a Python package that builds
+PELE-compatible force field templates. The current supported force fields
+are:
+- Any force field from the [Open Force Field toolkit](https://github.com/openforcefield/openforcefield).
+- OPLS2005.
 
 
 User guide
@@ -28,3 +30,4 @@ API documentation
   template
   solvent
   charge
+  forcefield

docs/installation.rst

@@ -5,7 +5,7 @@ Installation
 
 Installing via `conda`
 ======================
-The more straightforward way to install `offpele` along with the required
+The more straightforward way to install `peleffy` along with the required
 dependencies is through the `conda <http://www.continuum.io/blog/conda>`_
 package manager.
 
@@ -35,45 +35,45 @@ the following commands:
    $ source ~/miniconda3/etc/profile.d/conda.sh
    $ conda activate base
 
-You can also create a custom conda environment to handle offpele:
+You can also create a custom conda environment to handle peleffy:
 
 .. code-block:: bash
 
-   $ conda create --name offpele_env
+   $ conda create --name peleffy_env
 
 which can be activated and deactivated with the two commands from below:
 
 .. code-block:: bash
 
-   $ conda activate offpele_env
+   $ conda activate peleffy_env
    $ conda deactivate
 
-To install de dependencies of offpele, the following `conda` channels need
+To install de dependencies of peleffy, the following `conda` channels need
 to be added and updated:
 
 .. code-block:: bash
 
    $ conda config --add channels omnia --add channels conda-forge --add channels martimunicoy
    $ conda update --all
 
-Finally, you can install the latest stable build of `offpele`
+Finally, you can install the latest stable build of `peleffy`
 
 .. code-block:: bash
 
-   $ conda install offpele
+   $ conda install peleffy
 
 
 Installing via `PyPI`
 =====================
 
-`offpele` can also be installed through `PyPI <https://pypi.org>`_
+`peleffy` can also be installed through `PyPI <https://pypi.org>`_
 with the following command:
 
 .. code-block:: bash
 
-   $ pip install offpele
+   $ pip install peleffy
 
-However, with `PyPI` some of the required dependencies of `offpele` are not
+However, with `PyPI` some of the required dependencies of `peleffy` are not
 installed and have to be installed manually such as:
 
 - Open Force Field Toolkit
@@ -86,21 +86,21 @@ For this reason, the installation through `conda` is recommended.
 External dependencies
 =====================
 
-Some of the functionalities of `offpele` require external dependencies.
+Some of the functionalities of `peleffy` require external dependencies.
 They are normally included with the standard `conda` installation, as
 explained above. However, the Schrodinger toolkit must be installed
 manually. It is only required when combining `Open Force Field` parameters
 with `OPLS2005` (as it uses the Schrodinger's `ffld_server`). Nevertheless,
-in case that Schrodinger dependencies are missing, `offpele` can still be
+in case that Schrodinger dependencies are missing, `peleffy` can still be
 employed to generate pure `Open Force Field` parameters.
 
 The easiest way to get a valid Schrodinger installation is downloading
 `Free Maestro <https://www.schrodinger.com/freemaestro>`_. It can be
-installed in both platforms that are supported by `offpele`: Linux and
-MacOS. Once installed, `offpele` will need an environment variable to be
+installed in both platforms that are supported by `peleffy`: Linux and
+MacOS. Once installed, `peleffy` will need an environment variable to be
 set in order to known the Schrodinger's installation path. So, please,
 check that the following environment variable is set before running
-`offpele` if you plant to work with `OPLS2005` parameters:
+`peleffy` if you plant to work with `OPLS2005` parameters:
 
 .. code-block:: bash
 
@@ -113,7 +113,7 @@ For example, in MacOS, a typical installation path is
 
    $ export SCHRODINGER=/opt/schrodinger/suites2020-2/
 
-This variable must be set every time `offpele` is employed to work with
+This variable must be set every time `peleffy` is employed to work with
 `OPLS2005` parameters in a new console session. To avoid future concerns about
 this issue, you can set the environment variable automatically every time you
 initiate a bash session in your console. You can do so by modifying your