From cc0cd5388dfe55865b1135b2ce754613dbda9892 Mon Sep 17 00:00:00 2001
From: Spencer Bliven <spencer.bliven@psi.ch>
Date: Fri, 8 Oct 2021 14:34:25 +0200
Subject: [PATCH] alphafold/2.0.0-b88f8da release

---
 MX/alphafold/build          | 37 +++++++++++++++++++++++++++++++++++++
 MX/alphafold/files/variants |  1 +
 MX/alphafold/modulefile     | 15 +++++++++++++++
 3 files changed, 53 insertions(+)
 create mode 100755 MX/alphafold/build
 create mode 100644 MX/alphafold/files/variants
 create mode 100644 MX/alphafold/modulefile

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 "$ALPHAFOLD_HOME/run_alphafold.sh"
+}
diff --git a/MX/alphafold/files/variants b/MX/alphafold/files/variants
new file mode 100644
index 0000000..37ff276
--- /dev/null
+++ b/MX/alphafold/files/variants
@@ -0,0 +1 @@
+alphafold/2.0.0-b88f8da	anaconda/2019.07 b:gcc/10.3.0 cuda/11.0.3
diff --git a/MX/alphafold/modulefile b/MX/alphafold/modulefile
new file mode 100644
index 0000000..e489db6
--- /dev/null
+++ b/MX/alphafold/modulefile
@@ -0,0 +1,15 @@
+#%Module1.0
+
+module-whatis	        "AlphaFold"
+module-url		"https://github.com/deepmind/alphafold/"
+module-license	        "Code: Apache 2.0 License. Parameters: Noncommercial CC-BY-NC 4.0"
+module-maintainer	"Spencer Bliven <spencer.bliven@psi.ch"
+
+module-help	"The AlphaFold 2 protein structure prediction method by Google DeepMind.
+
+Jumper, J., Evans, R., Pritzel, A. et al. Highly accurate protein structure prediction with AlphaFold. Nature (2021). https://doi.org/10.1038/s41586-021-03819-2
+"
+
+setenv ALPHAFOLD_HOME "$PREFIX/alphafold"
+setenv ALPHAFOLD_ENV "alphafold"
+