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61 changes: 29 additions & 32 deletions .github/workflows/main.yml
Original file line number Diff line number Diff line change
@@ -1,43 +1,40 @@
# This is a basic workflow to help you get started with Actions

name: CI

# Controls when the action will run.
on: [push, pull_request, workflow_dispatch]

# A workflow run is made up of one or more jobs that can run sequentially or in parallel
jobs:
# This workflow contains a single job called "build"
build:
runs-on: ubuntu-latest
# run once for each OS / Python combo
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest]
python-version: ["3.10", "3.11", "3.12"]

steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: MatteoH2O1999/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Add conda to system path
run: |
echo $CONDA/bin >> $GITHUB_PATH
- name: Install dependencies
run: |
conda create --yes -n test python=${{ matrix.python-version }}
source activate test
conda config --add channels conda-forge
conda install --yes numpy scipy nose requests
conda install --yes pdbfixer mdtraj openmm
conda install -c bioconda clustalw
pip install mmtf-python scikit-learn
pip install .
python setup.py build_ext --inplace --force
- name: Test with pytest
run: |
source activate test
conda install --yes pytest
pytest

- uses: actions/checkout@v2

- name: Set up Python ${{ matrix.python-version }}
uses: MatteoH2O1999/setup-python@v2
with:
python-version: ${{ matrix.python-version }}

- name: Add conda to PATH
run: echo $CONDA/bin >> $GITHUB_PATH

- name: Install dependencies & build
run: |
conda create -n test python=${{ matrix.python-version }} --yes
source activate test
conda config --add channels conda-forge
conda install --yes numpy scipy nose requests pdbfixer mdtraj openmm
conda install -c bioconda --yes clustalw
pip install mmtf-python scikit-learn
pip install .
python setup.py build_ext --inplace --force

- name: Test with pytest
run: |
source activate test
conda install --yes pytest
pytest
37 changes: 8 additions & 29 deletions INSTALL.rst
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ Installation
Required Software
-----------------

* `Python`_ 2.7, 3.6 or later. We recommend using `Anaconda`_, which provides the conda package and environment manager as well as many useful packages.
* `Python`_ 3.10 or later. We recommend using `Anaconda`_, which provides the conda package and environment manager as well as many useful packages.

.. _Anaconda: https://www.anaconda.com/products/individual

Expand All @@ -32,24 +32,14 @@ this package.
Quick Install
-------------

If you have pip_ installed, type the following::

pip install -U ProDy
We officially recommend installing through conda::

If you don't have pip_, please download an installation file and
follow the instructions.
conda install -c conda-forge prody

If you have conda installed, you can also type the following instead::

conda install ProDy


Download & Install
------------------

After installing the required packages, you will need to download a suitable
ProDy source or installation file from http://python.org/pypi/ProDy.
For changes and list of new features see :ref:`changes`.
Installing From Source (not recommended)
----------------------------------------

**Linux**

Expand All @@ -72,23 +62,9 @@ schemes in `Installing Python Modules`_.

For installing ProDy, please follow the Linux installation instructions.

**Windows**

Remove previously installed ProDy release from :program:`Uninstall a program`
in :guilabel:`Control Panel`.

Download :file:`ProDy-1.{x}.{y}.win32-py2.{z}.exe` and run to install ProDy.

To be able use :ref:`prody-apps` and :ref:`evol-apps` in command prompt
(:program:`cmd.exe`), append Python and scripts folders (e.g.
:file:`C:\\Python27` and :file:`C:\\Python27\\Scripts`) to :envvar:`PATH`
environment variable.

Recommended Software
--------------------

* `Scipy`_, when installed, replaces linear algebra module of Numpy.
Scipy linear algebra module is more flexible and can be faster.
* `IPython`_ is a must have for interactive ProDy sessions.
* `PyReadline`_ for colorful IPython sessions on Windows.
* `MDAnalysis`_ or `MDTraj`_ for reading molecular dynamics trajectories.
Expand All @@ -109,6 +85,9 @@ Following software is included in the ProDy installation packages:
* `argparse`_ is used to implement applications and provided for
compatibility with Python 2.6.

* `Scipy`_, when installed, replaces linear algebra module of Numpy.
Scipy linear algebra module is more flexible and can be faster.

.. _argparse: http://code.google.com/p/argparse/


Expand Down
4 changes: 1 addition & 3 deletions PKG-INFO
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
Metadata-Version: 1.1
Name: ProDy
Version: 2.5.0
Version: 2.6.0
Summary: A Python Package for Protein Dynamics Analysis
Home-page: http://www.csb.pitt.edu/ProDy
Author: James Krieger, She Zhang, Hongchun Li, Cihan Kaya, Ahmet Bakan, and others
Expand Down Expand Up @@ -84,10 +84,8 @@ Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Expand Down
8 changes: 5 additions & 3 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -35,10 +35,12 @@ Further details are described in the ProDy papers:
| *Bioinformatics* **2021** 37(20):3657-3659.

INSTALLING PRODY
________
ProDy is under active development, so we recommend installing it from source from GitHub to ensure everything works properly.
________________
We recommend downloading and installing the Anaconda package manager to handle dependencies in controlled environments. ProDy can be installed with the following command.

We recommend downloading and installing the Anaconda package manager to handle dependencies in controlled environments.
conda install -c conda-forge ProDy

ProDy is under active development, install it from source from GitHub if you want the most recent fixes.

Then you should download the ProDy code either as a zipped folder to extract or using git as directed at the big green button says code. For example, if you have git installed then you can do the following.

Expand Down
36 changes: 36 additions & 0 deletions docs/release/v2.6_series.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1,36 @@
ProDy 2.6 Series
===============================================================================

.. contents::
:local:


2.6.0 (Jul 18, 2024)
------------------------------------------------------------------------------

**New Features**:

* Support for extended PDB IDs
* Trajectory wrapping
* py3Dmol visualization
* Expanded CIF file support
* Write long resnames
* RTB app

**Bug Fixes and Improvements**:

* Python 3.12 support
* NumPy 2 support
* KDTree extension fix
* Fixes for WatFinder, InSty, Scipion, ClustENM(D)
* pfam fixes
* Test fixes



**New Contributors**:

* @vbadwaj - conda release and bug fixes
* @AnthonyBogetti - general maintenance and bug fixes

**Full Changelog**: https://github.com/prody/ProDy/compare/v2.5.0...v2.6.0
7 changes: 3 additions & 4 deletions prody/__init__.py
Original file line number Diff line number Diff line change
@@ -1,18 +1,17 @@
"""ProDy is a package for Protein Dynamics, Sequence, and Structure Analysis"""

__version__ = '2.5.0'
__version__ = '2.6.0'
__release__ = __version__ # + '-dev' # comment out '-dev' before a release

import sys
import warnings

if sys.version_info[:2] < (2, 7):
sys.stderr.write('Python 2.6 and older is not supported\n')
sys.exit()

if sys.version_info[0] == 3:
if sys.version_info[1] < 6:
sys.stderr.write('Python 3.5 and older is not supported\n')
if sys.version_info[1] < 10:
sys.stderr.write('Python 3.9 and older is not supported\n')
sys.exit()

try:
Expand Down
2 changes: 0 additions & 2 deletions setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -186,10 +186,8 @@
'Intended Audience :: Science/Research',
'License :: OSI Approved :: MIT License',
'Operating System :: MacOS',
'Operating System :: Microsoft :: Windows',
'Operating System :: POSIX',
'Programming Language :: Python',
'Programming Language :: Python :: 2',
'Programming Language :: Python :: 3',
'Topic :: Scientific/Engineering :: Bio-Informatics',
'Topic :: Scientific/Engineering :: Chemistry',
Expand Down
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