Coding With Fun
Home Docker Django Node.js Articles Python pip guide FAQ Policy
 

How to install MDAnalysis via python pip

MDAnalysis - An object-oriented toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber., it belongs to Classifiers:

- Development Status :: 6 - Mature
- Environment :: Console
- Intended Audience :: Science/Research
- License :: OSI Approved :: GNU General Public License v2 (GPLv2)
- Operating System :: MacOS
- Operating System :: MacOS :: MacOS X
- Operating System :: Microsoft
- Operating System :: Microsoft :: Windows
- Operating System :: POSIX
- Programming Language :: C
- Programming Language :: Python :: 3.1
- Programming Language :: Python :: 3.8
- Programming Language :: Python :: 3.9
- Programming Language :: Python :: 3.10
- Topic :: Scientific/Engineering
- Topic :: Scientific/Engineering :: Bio-Informatics
- Topic :: Scientific/Engineering :: Chemistry
- Topic :: Software Development :: Libraries
- Topic :: Software Development :: Libraries :: Python Modules

When you know about this project and you want to new install MDAnalysis to support your project or you get trouble as ModuleNotFoundError: No module named "MDAnalysis" or ImportError: cannot import name "MDAnalysis" in your project, let follow this tutorial to install MDAnalysis

Installation:

Step 1: First, ensure you installed pip in your os, to check pip has been installed on your computer

In Windows (CMD):

py -m pip --version

In Unix/macOS:

python3 -m pip --version

Ensure pip, setuptools, and wheel are up to date:

In Windows (CMD):

py -m pip install --upgrade pip setuptools wheel

In Unix/macOS:

python3 -m pip install --upgrade pip setuptools wheel

Optional - If you want to install in virtual environment:

In Windows (CMD):

- Install virtualenv - if you installed it, please ignore

py -m pip install --user virtualenv

- Create a virtual environment

py -m venv test_MDAnalysis_env

- Active the virtual environment

test_MDAnalysis_env\Scripts\active

In Unix/macOS:

- Install virtualenv - if you installed it, please ignore

pip3 install virtualenv

- Create a virtual environment

python3 -m venv test_MDAnalysis_env

- Active the virtual environment

source test_MDAnalysis_env/bin/active

Step 2: OK, now, let flow below content to start the installation MDAnalysis

To install MDAnalysis on Windows(CMD):

py -m pip install MDAnalysis

To install MDAnalysis on Unix/macOs:

pip install MDAnalysis

Step 3: If you want to install a specific MDAnalysis version, add ==<MDAnalysis version> to the end command line

Example: 

pip install MDAnalysis==0.7.4

Please see the version list below table:

VersionReleased dateCommand
MDAnalysis 2.2.02022-06-02T18:58:20Windows:

py -m pip install MDAnalysis==2.2.0

Unix/macOs:

pip install MDAnalysis==2.2.0

MDAnalysis 2.1.02022-03-08T10:49:31Windows:

py -m pip install MDAnalysis==2.1.0

Unix/macOs:

pip install MDAnalysis==2.1.0

MDAnalysis 2.0.02021-08-21T19:30:48Windows:

py -m pip install MDAnalysis==2.0.0

Unix/macOs:

pip install MDAnalysis==2.0.0

MDAnalysis 1.1.12021-05-01T15:04:19Windows:

py -m pip install MDAnalysis==1.1.1

Unix/macOs:

pip install MDAnalysis==1.1.1

MDAnalysis 1.1.0 yanked2021-05-01T11:19:39Windows:

py -m pip install MDAnalysis==1.1.0                                                                          yanked

Unix/macOs:

pip install MDAnalysis==1.1.0                                                                          yanked

MDAnalysis 1.0.12021-02-19T18:35:40Windows:

py -m pip install MDAnalysis==1.0.1

Unix/macOs:

pip install MDAnalysis==1.0.1

MDAnalysis 1.0.02020-06-10T09:00:32Windows:

py -m pip install MDAnalysis==1.0.0

Unix/macOs:

pip install MDAnalysis==1.0.0

MDAnalysis 0.20.12019-09-05T17:16:01Windows:

py -m pip install MDAnalysis==0.20.1

Unix/macOs:

pip install MDAnalysis==0.20.1

MDAnalysis 0.20.02019-08-28T21:16:13Windows:

py -m pip install MDAnalysis==0.20.0

Unix/macOs:

pip install MDAnalysis==0.20.0

MDAnalysis 0.19.22018-11-06T15:43:55Windows:

py -m pip install MDAnalysis==0.19.2

Unix/macOs:

pip install MDAnalysis==0.19.2

MDAnalysis 0.19.12018-11-06T00:20:24Windows:

py -m pip install MDAnalysis==0.19.1

Unix/macOs:

pip install MDAnalysis==0.19.1

MDAnalysis 0.19.02018-10-09T22:42:01Windows:

py -m pip install MDAnalysis==0.19.0

Unix/macOs:

pip install MDAnalysis==0.19.0

MDAnalysis 0.18.02018-04-22T18:01:43Windows:

py -m pip install MDAnalysis==0.18.0

Unix/macOs:

pip install MDAnalysis==0.18.0

MDAnalysis 0.17.02018-01-25T14:09:08Windows:

py -m pip install MDAnalysis==0.17.0

Unix/macOs:

pip install MDAnalysis==0.17.0

MDAnalysis 0.16.22017-06-27T10:24:26Windows:

py -m pip install MDAnalysis==0.16.2

Unix/macOs:

pip install MDAnalysis==0.16.2

MDAnalysis 0.16.12017-06-03T22:48:22Windows:

py -m pip install MDAnalysis==0.16.1

Unix/macOs:

pip install MDAnalysis==0.16.1

MDAnalysis 0.16.02017-04-10T12:31:14Windows:

py -m pip install MDAnalysis==0.16.0

Unix/macOs:

pip install MDAnalysis==0.16.0

MDAnalysis 0.15.02016-05-16T08:36:14Windows:

py -m pip install MDAnalysis==0.15.0

Unix/macOs:

pip install MDAnalysis==0.15.0

MDAnalysis 0.14.02016-02-28T13:37:40Windows:

py -m pip install MDAnalysis==0.14.0

Unix/macOs:

pip install MDAnalysis==0.14.0

MDAnalysis 0.13.02016-01-17T12:33:47Windows:

py -m pip install MDAnalysis==0.13.0

Unix/macOs:

pip install MDAnalysis==0.13.0

MDAnalysis 0.12.12015-10-10T05:05:54Windows:

py -m pip install MDAnalysis==0.12.1

Unix/macOs:

pip install MDAnalysis==0.12.1

MDAnalysis 0.11.02015-09-07T18:40:37Windows:

py -m pip install MDAnalysis==0.11.0

Unix/macOs:

pip install MDAnalysis==0.11.0

MDAnalysis 0.10.02015-06-01T16:44:14Windows:

py -m pip install MDAnalysis==0.10.0

Unix/macOs:

pip install MDAnalysis==0.10.0

MDAnalysis 0.9.22015-04-20T14:53:35Windows:

py -m pip install MDAnalysis==0.9.2

Unix/macOs:

pip install MDAnalysis==0.9.2

MDAnalysis 0.9.12015-03-27T20:38:59Windows:

py -m pip install MDAnalysis==0.9.1

Unix/macOs:

pip install MDAnalysis==0.9.1

MDAnalysis 0.9.02015-03-17T12:32:18Windows:

py -m pip install MDAnalysis==0.9.0

Unix/macOs:

pip install MDAnalysis==0.9.0

MDAnalysis 0.8.12014-04-01T13:39:22Windows:

py -m pip install MDAnalysis==0.8.1

Unix/macOs:

pip install MDAnalysis==0.8.1

MDAnalysis 0.8.02014-01-20T19:28:13Windows:

py -m pip install MDAnalysis==0.8.0

Unix/macOs:

pip install MDAnalysis==0.8.0

MDAnalysis 0.7.72013-01-02T09:51:51Windows:

py -m pip install MDAnalysis==0.7.7

Unix/macOs:

pip install MDAnalysis==0.7.7

MDAnalysis 0.7.62012-07-04T19:50:09Windows:

py -m pip install MDAnalysis==0.7.6

Unix/macOs:

pip install MDAnalysis==0.7.6

MDAnalysis 0.7.5.12012-02-16T16:53:57Windows:

py -m pip install MDAnalysis==0.7.5.1

Unix/macOs:

pip install MDAnalysis==0.7.5.1

MDAnalysis 0.7.52012-02-12T02:32:29Windows:

py -m pip install MDAnalysis==0.7.5

Unix/macOs:

pip install MDAnalysis==0.7.5

MDAnalysis 0.7.42011-09-14T19:26:55Windows:

py -m pip install MDAnalysis==0.7.4

Unix/macOs:

pip install MDAnalysis==0.7.4

Step 4: Otherwise, you can install MDAnalysis from local archives:

Download the distribution file from MDAnalysis-2.2.0.tar.gz or the specific MDAnalysis version in the below list of distribution

After that, install by command:

On Windows(CMD):

py -m pip install <path_to_MDAnalysis_downloaded_file>

On Unix/macOs:

pip install <path_to_MDAnalysis_downloaded_file>

List distribution:

- MDAnalysis-0.7.6.tar.gz
- MDAnalysis-0.8.0rc2.tar.gz
- MDAnalysis-0.8.0rc4.tar.gz
- MDAnalysis-0.8.0.tar.gz
- MDAnalysis-0.8.1rc1.tar.gz
- MDAnalysis-0.8.1.tar.gz
- MDAnalysis-0.9.0-dev.tar.gz
- MDAnalysis-0.9.0.tar.gz
- MDAnalysis-0.9.1.tar.gz
- MDAnalysis-0.9.2.tar.gz
- MDAnalysis-0.10.0.tar.gz
- MDAnalysis-0.11.0.tar.gz
- MDAnalysis-0.12.1.tar.gz
- MDAnalysis-0.13.0.tar.gz
- MDAnalysis-0.14.0.tar.gz
- MDAnalysis-0.15.0.tar.gz
- MDAnalysis-0.16.0.tar.gz
- MDAnalysis-0.16.1.tar.gz
- MDAnalysis-0.16.2.tar.gz
- MDAnalysis-0.17.0.tar.gz
- MDAnalysis-0.18.0.tar.gz
- MDAnalysis-0.19.0.tar.gz
- MDAnalysis-0.19.1.tar.gz
- MDAnalysis-0.19.2.tar.gz
- MDAnalysis-0.20.0.tar.gz
- MDAnalysis-0.20.1.tar.gz
- MDAnalysis-1.0.0.tar.gz
- MDAnalysis-1.0.1.tar.gz (python version >=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3,!=3.4.*,<3.9)
- MDAnalysis-1.1.0.tar.gz (python version >=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,<3.9)
- MDAnalysis-1.1.1.tar.gz (python version >=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,<3.9)
- MDAnalysis-2.0.0b0.tar.gz
- MDAnalysis-2.0.0.tar.gz (python version >=3.6)
- MDAnalysis-2.1.0.tar.gz (python version >=3.7)
- MDAnalysis-2.2.0-cp310-cp310-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp310-cp310-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp38-cp38-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp38-cp38-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp39-cp39-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.2.0-cp39-cp39-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.2.0.tar.gz (python version >=3.8)
- MDAnalysis-2.3.0-cp310-cp310-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp310-cp310-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp38-cp38-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp38-cp38-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp39-cp39-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.3.0-cp39-cp39-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.3.0.tar.gz (python version >=3.8)
- MDAnalysis-2.4.0-cp310-cp310-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp310-cp310-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp311-cp311-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp311-cp311-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp38-cp38-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp38-cp38-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp39-cp39-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.0-cp39-cp39-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.0.tar.gz (python version >=3.8)
- MDAnalysis-2.4.1-cp310-cp310-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp310-cp310-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp311-cp311-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp311-cp311-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp38-cp38-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp38-cp38-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp39-cp39-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.1-cp39-cp39-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.1.tar.gz (python version >=3.8)
- MDAnalysis-2.4.2-cp310-cp310-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp310-cp310-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp311-cp311-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp311-cp311-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp38-cp38-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp38-cp38-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp39-cp39-macosx_10_9_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (python version >=3.8)
- MDAnalysis-2.4.2-cp39-cp39-win_amd64.whl (python version >=3.8)
- MDAnalysis-2.4.2.tar.gz (python version >=3.8)

Project link:

- Homepage
- Download
- Blog
- Discord
- Documentation
- Issue Tracker
- Source
- Twitter
- User Group
- User Guide

 

Related

md3-common-utils

md4mathjax

MD5-Checksum-verifier

md5checker

md5dir

md6

mda-simulator

mdacli

mdade

mdai

MDAnalysis

MDAnalysisData

MDAnalysisTests

mdapi-messages

mdapisp

mdast-cli

mdast-cli-core

mdatapipe

mdb-bp

mdba-gauge-getter