diff --git a/MX/alphafold/build b/MX/alphafold/build new file mode 100755 index 0000000..ffd9f4b --- /dev/null +++ b/MX/alphafold/build @@ -0,0 +1,37 @@ +#!/usr/bin/env modbuild + +pbuild::add_to_group 'MX' + + +pbuild::prep() { + : +} + +pbuild::configure() { + : +} + +pbuild::compile() { + : +} + +pbuild::install() { + ALPHAFOLD_HOME="$PREFIX/alphafold" + + local BRANCH + if [[ "${#V_RELEASE}" -eq 7 ]]; then + # Release looks like a git hash + BRANCH="${V_RELEASE}" + else + BRANCH="v${V_PKG}" + fi + + git clone --depth=1 -b "$BRANCH" https://github.com/deepmind/alphafold.git "$ALPHAFOLD_HOME" || return $? + if ! [ -f "$ALPHAFOLD_HOME/alphafold/common/stereo_chemical_props.txt" ]; then + wget -q -P "$ALPHAFOLD_HOME/alphafold/common/" \ + https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt + fi + wget -O "$ALPHAFOLD_HOME/run_alphafold.sh" \ + https://raw.githubusercontent.com/kalininalab/alphafold_non_docker/main/run_alphafold.sh + chmod +x "$ALPHAFOLD_HOME/run_alphafold.sh" +} diff --git a/MX/alphafold/files/variants b/MX/alphafold/files/variants new file mode 100644 index 0000000..37ff276 --- /dev/null +++ b/MX/alphafold/files/variants @@ -0,0 +1 @@ +alphafold/2.0.0-b88f8da anaconda/2019.07 b:gcc/10.3.0 cuda/11.0.3 diff --git a/MX/alphafold/modulefile b/MX/alphafold/modulefile new file mode 100644 index 0000000..e489db6 --- /dev/null +++ b/MX/alphafold/modulefile @@ -0,0 +1,15 @@ +#%Module1.0 + +module-whatis "AlphaFold" +module-url "https://github.com/deepmind/alphafold/" +module-license "Code: Apache 2.0 License. Parameters: Noncommercial CC-BY-NC 4.0" +module-maintainer "Spencer Bliven