balston

This errored while downloading the CP2K source after a couple of hours: ``` ==> Installing cp2k-2022.1-66m334dgfaw7j6evl3c4dihsb5t7p4gc ==> No binary for cp2k-2022.1-66m334dgfaw7j6evl3c4dihsb5t7p4gc found: installing from source ==> Cannot find version 2022.1...

After some investigation it appears that Spack is using the wrong URL for the 2022.1 source code download. It has: ``` https://github.com/cp2k/cp2k/releases/download/v2022.1.0/cp2k-2022.1.tar.bz2 ``` This is the location reported by the...

I've used: ``` spack edit cp2k ``` to make a change to CP2K's _package.py_ as follows: ``` homepage = "https://www.cp2k.org" url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2" ``` changed to: ``` homepage = "https://www.cp2k.org"...

I'm re-running my build and it has downloaded the CP2K source code this time.

Build finished without any obvious errors.

Running: ``` spack find --deps cp2k ``` shows: ``` -- linux-rhel7-cascadelake / [email protected] ------------------------- [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected] [email protected]...

I have a build script ready to test using: ``` cd /shared/ucl/apps/build_scripts/ module -f unload compilers mpi gcc-libs ./hMRI-toolbox_install ``` Running it now ...

After correcting a couple of mistakes in my build script, I think it is now installed correctly. Next step is to create a suitable module file.

Module file done and uploaded to Myriad. Need to use the following module commands: ``` module -f unload compilers mpi gcc-libs module load beta-modules module load gcc-libs/7.3.0 module load compilers/gnu/7.3.0...

Informing user and asking them to test.