Difference between revisions of "CCTBX"
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− | + | This page describes how to use the [https://github.com/cctbx/cctbx_project Computational Crystallography Toolbox (cctbx)] with PyMOL. | |
− | [ | ||
− | + | cctbx and PyMOL need to be compiled with the same Python distribution, otherwise they won't be compatible. | |
− | === | + | === Incentive PyMOL === |
− | |||
− | + | Using cctbx with Incentive PyMOL 2.x should become easier once the cctbx project provides conda packages. | |
− | + | See https://github.com/cctbx/cctbx_project/issues/9 | |
− | + | ==== Linux ==== | |
− | + | Confirmed procedure to get this working on Linux with CCTBX build '''dev-1723''', which is based on conda: | |
− | |||
− | + | # Download cctbx from http://cci.lbl.gov/cctbx_build/ | |
+ | # Install cctbx: <code>./install --prefix=$HOME/local</code> | ||
+ | # Install [https://repo.continuum.io/miniconda/ Miniconda] | ||
+ | # Install '''pymol''' with '''conda''' into the '''cctbx environment''':<syntaxhighlight lang="bash">$HOME/miniconda3/bin/conda install -p $HOME/local/cctbx-dev-1723/conda_base -c schrodinger -c conda-forge pymol</syntaxhighlight> | ||
+ | # Activate cctbx: <code>source $HOME/local/cctbx-dev-1723/cctbx_env.sh</code> | ||
+ | # Run PyMOL with: <code>cctbx.python -m pymol</code> | ||
− | + | ==== Windows ==== | |
− | |||
− | + | Confirmed procedure to get this working on Windows with CCTBX build '''dev-1725''', which is based on conda: | |
− | + | # Download cctbx from http://cci.lbl.gov/cctbx_build/ | |
− | python | + | # Extract ZIP file (e.g. to <code>F:\cctbx-installer-dev-1725-intel-windows-x86_64</code>) |
+ | # Install [https://repo.continuum.io/miniconda/ Miniconda] | ||
+ | # Install '''pymol''' with '''conda''' into the '''cctbx environment''': <code>conda install -p F:\cctbx-installer-dev-1725-intel-windows-x86_64\conda_base -c schrodinger -c conda-forge pymol</code> | ||
+ | # Activate cctbx: <code>call F:\cctbx-installer-dev-1725-intel-windows-x86_64\cctbx_env.bat</code> | ||
+ | # Run PyMOL with: <code>cctbx.python -m pymol</code> | ||
− | + | === Open-Source PyMOL === | |
− | + | See [[CCTBX-fedora32]]. | |
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[[Category:PyMol_Integration|cctbx]] | [[Category:PyMol_Integration|cctbx]] |
Revision as of 15:59, 11 May 2020
This page describes how to use the Computational Crystallography Toolbox (cctbx) with PyMOL.
cctbx and PyMOL need to be compiled with the same Python distribution, otherwise they won't be compatible.
Incentive PyMOL
Using cctbx with Incentive PyMOL 2.x should become easier once the cctbx project provides conda packages. See https://github.com/cctbx/cctbx_project/issues/9
Linux
Confirmed procedure to get this working on Linux with CCTBX build dev-1723, which is based on conda:
- Download cctbx from http://cci.lbl.gov/cctbx_build/
- Install cctbx:
./install --prefix=$HOME/local
- Install Miniconda
- Install pymol with conda into the cctbx environment:
$HOME/miniconda3/bin/conda install -p $HOME/local/cctbx-dev-1723/conda_base -c schrodinger -c conda-forge pymol
- Activate cctbx:
source $HOME/local/cctbx-dev-1723/cctbx_env.sh
- Run PyMOL with:
cctbx.python -m pymol
Windows
Confirmed procedure to get this working on Windows with CCTBX build dev-1725, which is based on conda:
- Download cctbx from http://cci.lbl.gov/cctbx_build/
- Extract ZIP file (e.g. to
F:\cctbx-installer-dev-1725-intel-windows-x86_64
) - Install Miniconda
- Install pymol with conda into the cctbx environment:
conda install -p F:\cctbx-installer-dev-1725-intel-windows-x86_64\conda_base -c schrodinger -c conda-forge pymol
- Activate cctbx:
call F:\cctbx-installer-dev-1725-intel-windows-x86_64\cctbx_env.bat
- Run PyMOL with:
cctbx.python -m pymol
Open-Source PyMOL
See CCTBX-fedora32.