diff --git a/xds/README.md b/xds/README.md new file mode 100644 index 0000000..a6a87b4 --- /dev/null +++ b/xds/README.md @@ -0,0 +1,25 @@ +XDS + +Step 1: login with your -adm account + +``` +[smith_k@ra-l-005 xds]$ kinit smith_k-adm +[smith_k@ra-l-005 xds]$ aklog +``` + +Step 2: load the latest Pmodules package + +``` +module use unstable +module load Pmodules/1.1.20 +``` + +Step 3: go into xds directory, update config.yaml to add newest release version and build module with that release name (e.g. below is for 20240724) + +``` +cd xds +vi files/config.yaml +./build 20240724 +``` + +Step 4: confirm that the module loads as expected \ No newline at end of file diff --git a/xds/build b/xds/build new file mode 100644 index 0000000..4440c08 --- /dev/null +++ b/xds/build @@ -0,0 +1,15 @@ +#!/usr/bin/env modbuild + + +pbuild::prep() { :; } + +pbuild::configure() { :; } + +pbuild::compile() { :; } + +pbuild::install() { + wget --no-check-certificate https://xds.mr.mpg.de/XDS-INTEL64_Linux_x86_64.tar.gz + mkdir -p "${PREFIX}/bin" + cd "${PREFIX}/bin" + tar -xf "${BUILDBLOCK_DIR}/XDS-INTEL64_Linux_x86_64.tar.gz" --strip-components=1 +} \ No newline at end of file diff --git a/xds/files/config.yaml b/xds/files/config.yaml new file mode 100644 index 0000000..89a5e32 --- /dev/null +++ b/xds/files/config.yaml @@ -0,0 +1,9 @@ +--- +format: 1 +xds: + defaults: + group: MX + overlay: base + relstage: stable + versions: + 20240724: \ No newline at end of file diff --git a/xds/modulefile b/xds/modulefile new file mode 100644 index 0000000..99c915c --- /dev/null +++ b/xds/modulefile @@ -0,0 +1,12 @@ +#%Pmodule + +module-whatis "X-ray Detector Software for processing single-crystal monochromatic diffraction data recorded by the rotation method" +module-url "http://xds.mpimf-heidelberg.mpg.de/" +module-license "XDS is free of charge for non-commercial applications" +module-maintainer "MX Data " + +module-help " +XDS can process data images from CCD-, imaging-plate-, multiwire-, and pixel-detectors in a variety of formats as well as from multi-segment detectors assembled from several rectangular components in arbitrary arrangement. +" + +setenv XDS $PREFIX/bin \ No newline at end of file