Linux Install: Difference between revisions

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* C++11 compiler (e.g. GCC 4.7 or higher)
* C++11 compiler (e.g. GCC 4.7 or higher)
* [http://www.python.org/ Python] (with distutils)
* [http://www.python.org/ Python] 3.6+
* [https://github.com/schrodinger/pmw-patched Pmw] (Python Megawidgets, optional, for legacy GUI/plugins)
* OpenGL driver (I use [http://www.nvidia.com/object/unix.html NVidia])
* OpenGL driver (I use [http://www.nvidia.com/object/unix.html NVidia])
* GLEW
* GLEW
* GLUT/freeglut (optional, enable with <code>--glut</code>)
* libpng
* libpng
* freetype
* freetype
Line 61: Line 59:
* [https://glm.g-truc.net/ glm]
* [https://glm.g-truc.net/ glm]
* [https://github.com/rcsb/mmtf-cpp mmtf-cpp] (optional, for [http://mmtf.rcsb.org/ MMTF] export, disable with <code>--use-msgpackc=no</code>)
* [https://github.com/rcsb/mmtf-cpp mmtf-cpp] (optional, for [http://mmtf.rcsb.org/ MMTF] export, disable with <code>--use-msgpackc=no</code>)
* libnetcdf (optional, disable with <code>--no-vmd-plugins</code>)
Optional/deprecated:
* [https://github.com/schrodinger/pmw-patched Pmw] (Python Megawidgets, for legacy GUI/plugins)
* GLUT/freeglut (enable with <code>--glut</code>)


On many Linux systems, one of the following commands installs all requirements (and must be run as root):
On many Linux systems, one of the following commands installs all requirements (and must be run as root):
Line 66: Line 70:
<source lang="bash">
<source lang="bash">
# Debian/Ubuntu/Mint
# Debian/Ubuntu/Mint
apt-get install build-essential python-dev python-pmw libglew-dev \
apt-get install git build-essential python3-dev libglew-dev \
   freeglut3-dev libpng-dev libfreetype6-dev libxml2-dev \
   libpng-dev libfreetype6-dev libxml2-dev \
   libmsgpack-dev python-pyqt5.qtopengl libglm-dev
   libmsgpack-dev python3-pyqt5.qtopengl libglm-dev libnetcdf-dev


# CentOS
# CentOS
yum install gcc gcc-c++ kernel-devel python-devel tkinter python-pmw glew-devel \
yum install gcc gcc-c++ kernel-devel python-devel tkinter python-pmw glew-devel \
   freeglut-devel libpng-devel freetype-devel libxml2-devel glm-devel
   freeglut-devel libpng-devel freetype-devel libxml2-devel glm-devel \
  msgpack-devel netcdf-devel


# Fedora
# Fedora
Line 94: Line 99:
<source lang="bash">
<source lang="bash">
git clone https://github.com/schrodinger/pymol-open-source.git
git clone https://github.com/schrodinger/pymol-open-source.git
git clone https://github.com/rcsb/mmtf-cpp.git
mv mmtf-cpp/include/mmtf* pymol-open-source/include/
cd pymol-open-source
cd pymol-open-source
</source>
</source>
''The master branch requires Python 3.6+. Use the legacy [https://github.com/schrodinger/pymol-open-source/tree/py2 py2] branch for Python 2.7 compatibility.''


=== Libraries in non-standard places ===
=== Libraries in non-standard places ===
Line 113: Line 122:
# export PREFIX_PATH="$HOME/extra/glew-2.0.0:$HOME/extra/libpng-1.6.5:/opt/local"
# export PREFIX_PATH="$HOME/extra/glew-2.0.0:$HOME/extra/libpng-1.6.5:/opt/local"


python setup.py build install \
python3 setup.py build install \
     --home=$prefix
     --home=$prefix
</source>
</source>

Latest revision as of 04:48, 5 June 2020

This page describes how to install PyMOL on Linux.

Incentive PyMOL

Schrödinger provides pre-compiled (64 bit) PyMOL to paying sponsors. The bundle also includes ready-to-use APBS, RigiMOL, an MPEG encoder for movie export, and a small molecule energy minimization engine.

Download: https://pymol.org/

Open-Source PyMOL in Linux Distros

Many Linux distributions provide binary packages for open-source PyMOL. They often do not provide the latest version, but if the provided package fits your needs this is the most convenient way to install PyMOL.

Command line install examples for some popular distributions (note that all of these commands must be run as root or superuser): 

# Arch/Manjaro
pacman -S pymol

# CentOS with EPEL
rpm -i http://download.fedoraproject.org/pub/epel/6/i386/epel-release-6-5.noarch.rpm
yum --enablerepo=epel install pymol

# Debian/Ubuntu/Mint
apt-get install pymol

# Fedora
dnf install pymol

# Gentoo
emerge -av pymol

# openSUSE (12.1 and later)
zypper install pymol

# Sabayon
equo i -av pymol

Install from source

Installation from source gives you the latest version and is the generic way to install PyMOL.

Please also consult the INSTALL file.

Requirements

Libraries as well as development files (headers) of the following software is required:

  • C++11 compiler (e.g. GCC 4.7 or higher)
  • Python 3.6+
  • OpenGL driver (I use NVidia)
  • GLEW
  • libpng
  • freetype
  • libxml2 (optional, for COLLADA export, disable with --no-libxml)
  • msgpack-c 2.1.5+ (optional, for fast MMTF loading, new in SVN r4167, disable with --use-msgpackc=no)
  • PyQt5, PyQt4, or PySide (optional, will fall back to Tk interface if compiled with --glut)
  • glm
  • mmtf-cpp (optional, for MMTF export, disable with --use-msgpackc=no)
  • libnetcdf (optional, disable with --no-vmd-plugins)

Optional/deprecated:

  • Pmw (Python Megawidgets, for legacy GUI/plugins)
  • GLUT/freeglut (enable with --glut)

On many Linux systems, one of the following commands installs all requirements (and must be run as root): 

# Debian/Ubuntu/Mint
apt-get install git build-essential python3-dev libglew-dev \
  libpng-dev libfreetype6-dev libxml2-dev \
  libmsgpack-dev python3-pyqt5.qtopengl libglm-dev libnetcdf-dev

# CentOS
yum install gcc gcc-c++ kernel-devel python-devel tkinter python-pmw glew-devel \
  freeglut-devel libpng-devel freetype-devel libxml2-devel glm-devel \
  msgpack-devel netcdf-devel

# Fedora
dnf install gcc gcc-c++ kernel-devel python3-devel glew-devel PyQt5 msgpack-devel \
  freeglut-devel libpng-devel freetype-devel libxml2-devel glm-devel

# Gentoo
emerge -av dev-lang/python dev-python/pmw media-libs/glew \
  media-libs/freeglut media-libs/libpng media-libs/freetype media-libs/glm

# openSUSE
zypper install python-devel freeglut-devel gcc-c++ glew-devel libpng-devel python-pmw glm

# Sabayon
equo i -av dev-lang/python dev-python/pmw media-libs/glew \
  media-libs/freeglut media-libs/libpng media-libs/freetype

Get latest source from Git

git clone https://github.com/schrodinger/pymol-open-source.git
git clone https://github.com/rcsb/mmtf-cpp.git
mv mmtf-cpp/include/mmtf* pymol-open-source/include/
cd pymol-open-source

The master branch requires Python 3.6+. Use the legacy py2 branch for Python 2.7 compatibility.

Libraries in non-standard places

Optional: You may use the colon-delimited $PREFIX_PATH variable to point setup.py to non-standard locations of libraries and headers (those locations should have include and lib directories).

Compile and install

This will install PyMOL as normal user into $HOME/pymol-open-source-build. 

#!/bin/bash -e

prefix=$HOME/pymol-open-source-build

# Example for dependencies in non-standard places
# export PREFIX_PATH="$HOME/extra/glew-2.0.0:$HOME/extra/libpng-1.6.5:/opt/local"

python3 setup.py build install \
    --home=$prefix

Now launch PyMOL like this: 

$HOME/pymol-open-source-build/bin/pymol

Troubleshooting

  • Do do a "clean" build, remove the "build" directory (sometimes necessary if "git pull" changed header files)
  • If you are using Ubuntu with a NVIDIA graphic card and generic drivers you may experience bad rendering, black pixelation and other graphical oddities. A guide to installing NVIDIA proprietary drivers can be found under Ubuntu community Nvidia Drivers How To

Customized Installations

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