From 59d8707eaa60dd4ab77dfa2dd1e99d4961a43922 Mon Sep 17 00:00:00 2001
From: Greta Assmann <greta.assmann@psi.ch>
Date: Fri, 23 Feb 2024 15:57:28 +0100
Subject: [PATCH] adding Xtrapol8

---
 README.md                  |  2 --
 Xtrapol8/build             | 17 +++++++++++++++++
 Xtrapol8/files/config.yaml | 10 ++++++++++
 Xtrapol8/modulefile        | 19 +++++++++++++++++++
 4 files changed, 46 insertions(+), 2 deletions(-)
 create mode 100755 Xtrapol8/build
 create mode 100644 Xtrapol8/files/config.yaml
 create mode 100644 Xtrapol8/modulefile

diff --git a/README.md b/README.md
index 8e82523..6dd13f8 100644
--- a/README.md
+++ b/README.md
@@ -89,5 +89,3 @@ Show your appreciation to those who have contributed to the project.
 ## License
 For open source projects, say how it is licensed.
 
-## Project status
-If you have run out of energy or time for your project, put a note at the top of the README saying that development has slowed down or stopped completely. Someone may choose to fork your project or volunteer to step in as a maintainer or owner, allowing your project to keep going. You can also make an explicit request for maintainers.
diff --git a/Xtrapol8/build b/Xtrapol8/build
new file mode 100755
index 0000000..0fcabb0
--- /dev/null
+++ b/Xtrapol8/build
@@ -0,0 +1,17 @@
+#!/usr/bin/env modbuild
+
+
+
+pbuild::configure() {
+    :
+}
+
+pbuild::compile() {
+    :
+}
+pbuild::install(){
+    mkdir "$PREFIX/bin"
+    cd "$PREFIX/bin" 
+    tar -xf "${PMODULES_DISTFILESDIR}/Xtrapol8-${V_PKG}.tar.gz" --strip-components=1
+}
+
diff --git a/Xtrapol8/files/config.yaml b/Xtrapol8/files/config.yaml
new file mode 100644
index 0000000..ee28145
--- /dev/null
+++ b/Xtrapol8/files/config.yaml
@@ -0,0 +1,10 @@
+format: 1
+Xtrapol8:
+  defaults:
+    group: MX
+    relstage: unstable
+    urls:                                               
+      - url: https://github.com/ElkeDeZitter/Xtrapol8/archive/refs/tags/v${V_PKG}.tar.gz
+        name: Xtrapol8-${V_PKG}.tar.gz
+  versions:
+    1.2.1:
diff --git a/Xtrapol8/modulefile b/Xtrapol8/modulefile
new file mode 100644
index 0000000..882c91e
--- /dev/null
+++ b/Xtrapol8/modulefile
@@ -0,0 +1,19 @@
+#%Module1.0
+
+module-whatis		"Xtrapol8 is software for the structure determination of low-occupancy states in crystallography"
+module-url		"https://github.com/ElkeDeZitter/Xtrapol8"
+module-license		"MIT license"
+module-maintainer	"Greta Assmann - greta.assmann@psi.ch"
+
+module-help	"
+Xtrapol8 is software for the calculation of Fourier difference maps, extrapolated structure factors and estimation of the occupancy of at triggered state that occupies the crystal
+ at low occupancy. It is based on the cctbx toolbox and uses some CCP4 programs. In order to run Xtrapol8, you will need to have a proper licence for Phenix and CCP4 and have both
+ software suites installed. Please use Phenix 1.19 or higher.
+
+An introduction into Fourier difference maps, structure factor extrapolation and the software itself can be found on the youtube channel of CCP4 (https://www.youtube.com/watch?v=H
+21L3-M_ge4)
+
+If Xtrapol8 was useful in your project, please cite us: De Zitter, E., Coquelle, N., Oeser, P., Barends, T. R. M., Colletier, J.-P., Xtrapol8 enables automatic elucidation of low-
+occupancy intermediate-states in crystallographic studies, Communications Biology, 5(1):640, 2022. (https://www.nature.com/articles/s42003-022-03575-7)
+"
+