Add VASP recipe for GH200

[AdhocMan]

Initial recipe for VASP on the A100 and GH200 architecture.
The VASP source code and binaries are restricted to licensed users only.
JFrog has been configured such that only users in the vasp6 group and the CI pipeline should have access rights.

[RMeli]

I think this needs a documentation page too (docs/uenv-vasp). In particular, it needs to have the "Licensing Terms and Conditions" that we have in the user portal. In #85 I added it as a danger box.

[AdhocMan]

I think this needs a documentation page too (docs/uenv-vasp). In particular, it needs to have the "Licensing Terms and Conditions" that we have in the user portal. In #85 I added it as a danger box.

Thanks for the suggestion, I've added some documentation about licensing.

The A100 recipe has now been removed for now, since it seems to be a while until we can test it again. The only difference is the cuda architecture spec, so it will be easy to add again.

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

I've tested upgrading compilers and discovered some issues:

• OpenBLAS does not seem to compile with NVHPC 23.9 and later using spack. One of the tests always segfaults. Also happens with the latest version of OpenBLAS
• The recipe does not compile with NVHPC 24.1 and 24.3. An error in an OpenACC section of VASP occurs.

So I've updated the recipe to NVHPC 23.9 and NVPL libraries for BLAS and LAPACK.

[AdhocMan]

cscs-ci run alps;system=santis;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

Some of the tests in the included testsuite of VASP fail when compiled using the architecture flag -tp neoverse-v2. Using -tp host instead fixed the issues.
So the configuration has been changed to use a modified spack based on v0.21.0, where the architecture flag for NVHPC is is changed.

[bcumming]

cscs-ci run alps;system=todi;uarch=gh200;uenv=vasp:v6.4.2

[AdhocMan]

cscs-ci run alps;system=todi;uarch=gh200;uenv=vasp:v6.4.2