Create VASP Charliecloud container

lanl / BEE

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Create VASP Charliecloud container #144

Open trandles-lanl opened 4 years ago

trandles-lanl commented 4 years ago

[x] Identify version of VASP
[x] Get compile-time build options for VASP
[x] Identify any other required software for the container
[x] Build VASP Charliecloud container
- [x] x86_64
- [ ] Power9(?)
- [ ] GPU support(?)
[x] Test VASP Charliecloud container
- [x] on fog
- [x] on darwin (x86_64 and Power9(?))
- [ ] on kodiak (GPU) (?)

mcpherson commented 4 years ago

All of my (working) stuff uses VASP 5.4.4

They now have instructions for installing 6.x.x in the [VASP site] but I'm not sure that Sven is using that.

I have test problems from Sven that run and work with 5.4.4 so we can stick with that for now and upgrade if it turns out that he needs for other problems.

mcpherson commented 4 years ago

I posted full instructions (manually and with Spack) for building VASP 5.4.4 on the internal LANL GitLab site.

mcpherson commented 3 years ago

Consider closing and restarting at a later date. Document Sven's workflow in the (to be created) canonical workflow issue.

@trandles-lanl

mcpherson commented 3 years ago

Will be one of three new workflows for complex workflow upgrade. Recommend retaining issue.

mcpherson commented 3 years ago

Moving to Complex Workflow project.

pagrubel commented 2 years ago

@Boogie3D You can check some of the items off above and/or close this.

Boogie3D commented 2 years ago

Version: 5.4.4
Other required software: ScaLAPACK
Compiled on Darwin x86_64
Tested on Fog and Darwin x86_64