aspire 0.5.3

Algorithms for Single Particle Reconstruction

ASPIRE - Algorithms for Single Particle Reconstruction

This is the Python version to supersede the Matlab ASPIRE.

ASPIRE is an open-source software package for processing single-particle cryo-EM data to determine three-dimensional structures of biological macromolecules. The package includes advanced algorithms based on rigorous mathematics and recent developments in statistics and machine learning. It provides unique and improved solutions to important computational challenges of the cryo-EM processing pipeline, including 3-D ab-initio modeling, 2-D class averaging, automatic particle picking, and 3-D heterogeneity analysis.

Installation Instructions

For end-users

ASPIRE is a pip-installable package that works on Linux/Mac/Windows, and requires Python 3.6. The simplest option is to use Anaconda 64-bit for your platform with a minimum of Python 3.6 and pip, and then use pip to install aspire in that environment.

conda create -n aspire_env python=3.6 pip
conda activate aspire_env
pip install aspire

The final step above should install any dependent packages from pip automatically.

Note that this step installs the base aspire package for you to work with, but not the unit tests/scripts/documentation. If you need to install ASPIRE for development purposes, read on.

For developers

After cloning this repo, the simplest option is to use Anaconda 64-bit for your platform, and use the provided environment.yml file to build a Conda environment to run ASPIRE.

cd /path/to/git/clone/folder
conda env create -f environment.yml
conda activate aspire

Make sure everything works

Once ASPIRE is installed, make sure the unit tests run correctly on your platform by doing:

cd /path/to/git/clone/folder
python setup.py test

Tests currently take around 2 minutes to run. If some tests fail, you may realize that python setup.py test produces too much information. You may want to re-run tests using:

cd /path/to/git/clone/folder
PYTHONPATH=./src pytest tests

This provides a cleaner output to analyze.

Install

If the tests pass, install the ASPIRE package for the currently active Conda environment:

cd /path/to/git/clone/folder
python setup.py install