[enhancement] Move dockerfiles to one place

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Closed toxa81 closed 1 year ago

toxa81 commented 1 year ago

Store in ./dockerfile folder the following:

dockerfiles for github ci
base container example
Exciting code build example (the Exciting code has to be acquired separately) TODO:
[x] add argument cuda_arch for the base container; now it is hardcoded to 80
[x] resolve OpenMPI issue reborted by @mtaillefumier
[ ] base container for Daint GPU CI/CD