From 692881899e926c14ff2b4872cdd36d09d60db8a1 Mon Sep 17 00:00:00 2001
From: Spencer Bliven <spencer.bliven@gmail.com>
Date: Wed, 16 Feb 2022 16:33:29 +0100
Subject: [PATCH] New module: modelcraft/2.2.3

---
 MX/modelcraft/README.md                       | 12 ++++++++++++
 MX/modelcraft/build                           | 19 +++++++++++++++++++
 MX/modelcraft/files/variants                  |  2 ++
 MX/modelcraft/modulefile                      | 17 +++++++++++++++++
 .../conda-env-defs/modelcraft/README.md       | 15 +++++++++++++++
 .../conda-env-defs/modelcraft/modelcraft.yml  | 12 ++++++++++++
 6 files changed, 77 insertions(+)
 create mode 100644 MX/modelcraft/README.md
 create mode 100755 MX/modelcraft/build
 create mode 100644 MX/modelcraft/files/variants
 create mode 100644 MX/modelcraft/modulefile
 create mode 100644 Programming/anaconda/2019.07/conda-env-defs/modelcraft/README.md
 create mode 100644 Programming/anaconda/2019.07/conda-env-defs/modelcraft/modelcraft.yml

diff --git a/MX/modelcraft/README.md b/MX/modelcraft/README.md
new file mode 100644
index 0000000..828011e
--- /dev/null
+++ b/MX/modelcraft/README.md
@@ -0,0 +1,12 @@
+# 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
+
diff --git a/MX/modelcraft/build b/MX/modelcraft/build
new file mode 100755
index 0000000..530c4ba
--- /dev/null
+++ b/MX/modelcraft/build
@@ -0,0 +1,19 @@
+#!/usr/bin/env modbuild
+
+pbuild::add_to_group 'MX'
+pbuild::prep() {
+    :
+}
+
+pbuild::configure() {
+    :
+}
+
+pbuild::compile() {
+    :
+}
+
+pbuild::install() {
+    :
+}
+
diff --git a/MX/modelcraft/files/variants b/MX/modelcraft/files/variants
new file mode 100644
index 0000000..0d81fd2
--- /dev/null
+++ b/MX/modelcraft/files/variants
@@ -0,0 +1,2 @@
+modelcraft/2.2.3	unstable	anaconda/2019.07 ccp4/7.1
+
diff --git a/MX/modelcraft/modulefile b/MX/modelcraft/modulefile
new file mode 100644
index 0000000..b051f89
--- /dev/null
+++ b/MX/modelcraft/modulefile
@@ -0,0 +1,17 @@
+#%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
+
diff --git a/Programming/anaconda/2019.07/conda-env-defs/modelcraft/README.md b/Programming/anaconda/2019.07/conda-env-defs/modelcraft/README.md
new file mode 100644
index 0000000..e40f378
--- /dev/null
+++ b/Programming/anaconda/2019.07/conda-env-defs/modelcraft/README.md
@@ -0,0 +1,15 @@
+# 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.
+
diff --git a/Programming/anaconda/2019.07/conda-env-defs/modelcraft/modelcraft.yml b/Programming/anaconda/2019.07/conda-env-defs/modelcraft/modelcraft.yml
new file mode 100644
index 0000000..746a676
--- /dev/null
+++ b/Programming/anaconda/2019.07/conda-env-defs/modelcraft/modelcraft.yml
@@ -0,0 +1,12 @@
+name: modelcraft-2.2.3
+channels:
+  - defaults
+dependencies:
+  - python = 3.7
+  - numpy
+  - pandas
+  - requests
+  - scipy
+  - pip
+  - pip:
+    - modelcraft==2.2.3