Commit 69288189 authored by Spencer Bliven's avatar Spencer Bliven Committed by bliven_s
Browse files

New module: modelcraft/2.2.3

parent cd503043
# Modelcraft
Modelcraft is based on central conda environments.
## Adding New Versions
To add a new version, first create the conda environment, as described in
../../Programming/anaconda/2019.07/conda-env-defs/modelcraft/.
Next, update files/variants with the new version and run `./build <VERSION>` to
install the modulefile
#!/usr/bin/env modbuild
pbuild::add_to_group 'MX'
pbuild::prep() {
:
}
pbuild::configure() {
:
}
pbuild::compile() {
:
}
pbuild::install() {
:
}
modelcraft/2.2.3 unstable anaconda/2019.07 ccp4/7.1
#%Module
module-whatis "An automated model building pipeline for X-ray crystallography and cryo-EM"
module-url "https://paulsbond.co.uk/modelcraft/"
module-license "LGPL 2.1"
module-maintainer "Spencer Bliven <spencer.bliven@psi.ch>"
module-help "
ModelCraft is an automated model building pipeline for X-ray crystallography
and cryo-EM.
It contains the commands `modelcraft`, `modelcraft-contents` and
`modelcraft-copies`.
"
prepend-path PATH $::env(ANACONDA_DIR)/conda/envs/modelcraft-${V_PKG}/bin
# INSTALLATION
IMPORTANT! DON'T INSTALL WITH AURISTOR. Use an OpenAFS system (e.g. pmod6)
```
module purge
module load anaconda
export TMPDIR=/opt/tmp/$USER
export XDG_CACHE_HOME=/opt/tmp/$USER/.cache
CONDA_COPY_ALWAYS=1 conda env create -f modelcraft.yml
conda activate modelcraft
```
The alternate TMPDIR is required on pmod6 because /tmp is too small for pip to expand all wheel files.
name: modelcraft-2.2.3
channels:
- defaults
dependencies:
- python = 3.7
- numpy
- pandas
- requests
- scipy
- pip
- pip:
- modelcraft==2.2.3
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