{bio}[foss/2020a-rc3] GROMACS v2020.1 (WIP, pending Python binding tests)

[akesandgren]

(created using eb --new-pr)

[ocaisa]

@akesandgren GROMACS now has the Python bindings gmxapi (see http://manual.gromacs.org/current/gmxapi/userguide/install.html#install-from-source for installation from GROMACS source tree), should we start including those too?

[akesandgren]

Ah yes, I've been ignoring these for as long as I can...
Should clearly look at those now, i'll mark this WIP...

[zao]

Test report by @zao
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
freja - Linux ubuntu 18.04, Intel(R) Core(TM) i7-8700K CPU @ 3.70GHz, Python 2.7.17
See https://gist.github.com/25a3b6962b7dede73cf31a0fd9257da3 for a full test report.

[akesandgren]

Test report by @akesandgren
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
b-an03.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/15480c0affe52f12f7888fb705f80c6d for a full test report.

[akesandgren]

@ocaisa To enable gmxapi we need to turn on -DBUILD_SHARED_LIBS=ON
we currently do -DGMX_PREFER_STATIC_LIBS=ON

Any thoughts on that?
I would prefer to use shared libs for other reasons, like being able to add VMD as a plugin.

[ocaisa]

No, no thoughts, I'm no expert on GROMACS at all, it was just that the new bindings caught my eye in the last release.

[akesandgren]

I have this sorted in the upcoming easyblock (hopefully)

[akesandgren]

Replaced with #10026