added olex2 for MX small molecules

This commit is contained in:
2025-11-19 14:54:54 +01:00
parent f5ffae7618
commit 022376c346
5 changed files with 63 additions and 0 deletions

BIN
olex2/Olex2Linux64.zip Normal file

Binary file not shown.

25
olex2/README.md Normal file
View File

@@ -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/2.0.0
```
Step 3: go into olex2 directory, update config.yaml to add newest release version and build module with that release name (e.g. below is for 1.5)
```
cd olex2
vi files/config.yaml
./build 1.5
```
Step 4: confirm that the module loads as expected

15
olex2/build Normal file
View File

@@ -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-gfortran_Linux_x86_64.tar.gz
mkdir -p "${PREFIX}/bin"
cd "${PREFIX}/bin"
unzip "${BUILDBLOCK_DIR}/Olex2Linux64.zip"
}

11
olex2/files/config.yaml Normal file
View File

@@ -0,0 +1,11 @@
---
format: 1
olex2:
defaults:
group: MX
overlay: base
relstage: stable
versions:
1.5:
config:
relstage: stable

12
olex2/modulefile Normal file
View File

@@ -0,0 +1,12 @@
#%Pmodule
module-whatis "OlexSys Ltd is a scientific software company providing State of the Art Crystallographic Software as well as the best Laboratory Chemicals Management there is."
module-url "https://www.olexsys.org/categories/installation/"
module-license "Olex2 is completely free to use for anyone. There is no catch here whether you are in industry, academia or a student, its free!"
module-maintainer "MX Data <jiaxin.duan@psi.ch>"
module-help "
Olex2 is open source all our code is available for you to look at, check and hopefully!
"
setenv Olex2 $PREFIX/bin