[enhancement] more CI on k8s #829

toxa81 · 2023-03-23T20:21:22Z

minor tweaks TODO:

for clang container spfft is not picked up correctly

 -       ^spfft@1.0.6%gcc@11.3.0+cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm+single_precision~static build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2

for elpa image, again spfft is not picked

 -       ^spfft@1.0.6%gcc@11.3.0+cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2

for nlcglib, nlcglib, spla and spfft are not picked

 -       ^nlcglib@0.9%gcc@11.3.0+cuda~ipo~openmp+wrapper build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2
 -       ^spfft@1.0.6%gcc@11.3.0+cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2
 -       ^spla@1.5.4%gcc@11.3.0+cuda~fortran~ipo+openmp~rocm~static build_system=cmake build_type=RelWithDebInfo generator=make arch=linux-ubuntu22.04-zen2

for openmpi image: costa, fftw, hdf5, netlib-scalapack, spfft, spla are not picked

      -       ^costa@2.1%gcc@11.3.0~ipo~scalapack+shared build_system=cmake build_type=RelWithDebInfo generator=make arch=linux-ubuntu22.04-zen2
       -       ^fftw@3.3.10%gcc@11.3.0+mpi~openmp~pfft_patches build_system=autotools precision=double,float arch=linux-ubuntu22.04-zen2
       -       ^hdf5@1.14.0%gcc@11.3.0~cxx~fortran+hl~ipo~java~map+mpi+shared~szip~threadsafe+tools api=default build_system=cmake build_type=RelWithDebInfo generator=make patches=0b5dd6f arch=linux-ubuntu22.04-zen2
       -       ^netlib-scalapack@2.2.0%gcc@11.3.0~ipo~pic+shared build_system=cmake build_type=Release generator=make patches=072b006,1c9ce5f,244a9aa arch=linux-ubuntu22.04-zen2
       -       ^spfft@1.0.6%gcc@11.3.0~cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release generator=make arch=linux-ubuntu22.04-zen2
       -       ^spla@1.5.4%gcc@11.3.0~cuda~fortran~ipo+openmp~rocm~static build_system=cmake build_type=RelWithDebInfo generator=make arch=linux-ubuntu22.04-zen2

for seqential eigen-solver: magma, spfft, spla are not picked

            -       ^magma@2.7.1%gcc@11.3.0+cuda+fortran~ipo~rocm+shared build_system=cmake build_type=RelWithDebInfo cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2
            -       ^spfft@1.0.6%gcc@11.3.0+cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2
            -       ^spla@1.5.4%gcc@11.3.0+cuda~fortran~ipo+openmp~rocm~static build_system=cmake build_type=RelWithDebInfo generator=make arch=linux-ubuntu22.04-zen2

for vdwxc build: netlib-scalapack, spfft, spla are not picked

 -       ^netlib-scalapack@2.2.0%gcc@11.3.0~ipo~pic+shared build_system=cmake build_type=Release generator=make patches=072b006,1c9ce5f,244a9aa arch=linux-ubuntu22.04-zen2
 -       ^spfft@1.0.6%gcc@11.3.0+cuda~fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release cuda_arch=60 generator=make arch=linux-ubuntu22.04-zen2
 -       ^spla@1.5.4%gcc@11.3.0+cuda~fortran~ipo+openmp~rocm~static build_system=cmake build_type=RelWithDebInfo generator=make arch=linux-ubuntu22.04-zen2

toxa81 · 2023-03-24T06:03:24Z

cscs-ci run default

toxa81 · 2023-03-24T08:32:50Z

cscs-ci run default

toxa81 · 2023-03-24T13:29:40Z

cscs-ci run default

toxa81 · 2023-03-24T20:28:37Z

cscs-ci run default

toxa81 · 2023-03-30T21:15:15Z

cscs-ci run default

toxa81 · 2023-04-13T13:59:52Z

cscs-ci run default

toxa81 · 2023-04-14T08:18:37Z

cscs-ci run default

toxa81 · 2023-04-15T15:41:41Z

Summary of the changes:

most of the builds are done on K8S farm
github only tests a simple cpu and simple gpu builds
Dockerfiles for CI/CD are updates

* [feature] ci/cd workflow (#824) * switch to CSCS ci/cd for building base container images * ROCm container is also built on the build-farm * [enhancement] introduce Spheric_function_set class (#827) Introduce a set of spherical functions and symmetrization of the set. The first use case is the PAW Vxc and Exc functions. Now the potential is computed first, then symmetrized and only then the contribution to total energy is computed. As by-product, the PAW code itself is cleaned up and simplified a little bit. * python: numpy updates * [enhancement] more CI on k8s (#829) Summary of changes: * most of the builds are done on K8S farm * github only tests a simple cpu and simple gpu builds * Dockerfiles for CI/CD are updates * python: update api for CPMP project * [enhancement] Periodic_function class (#830) Summary of the PR: * use overloaded copy() function to copy objects; mdarray uses the same; operator>> is removed * Periodic_function is now a composition of two objects: Smooth_periodic_function (defined on the FFT grid) and Spheric_function_set (defined for the muffin-tin part) * Wrappers for external pointers to MT and RG parts of the Periodic_function are introduced * API functions to set and get Periodic_function are changed to handle the dimensions of the functions correctly * strong type lmax_t is introduced * SDDK/type_definition.hpp header is removed * strong_type.hpp header is introduced * unused commented code in symmetrize.hpp is removed * Density::magnetisation() renamed to Density::mag() to be consistent with Density::rho() * use auto keyword in more places * copy(), scale() and axpy() are introduced for mixing Periodic_functions * minor clean-ups --------- Co-authored-by: Simon Pintarelli <1237199+simonpintarelli@users.noreply.github.com> Co-authored-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com> Co-authored-by: Simon Pintarelli <simon.pintarelli@cscs.ch> Co-authored-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr>

update base image

32b05a8

toxa81 added the enhancement label Mar 23, 2023

toxa81 self-assigned this Mar 23, 2023

toxa81 added 2 commits March 23, 2023 21:29

build elpa

edd300b

add nlcglib, magma and vdwxc to the base image

3c97b75

toxa81 added 3 commits March 24, 2023 09:39

move more builds to k8s

04ca311

fixes

a1ab96b

add python3-dev

11725d1

toxa81 added 5 commits March 24, 2023 21:45

fixes

646cff0

fixes

c5fbbc3

fixes

f502d5e

fixes

18296a4

fixes

3eb8cf5

toxa81 added 2 commits April 13, 2023 19:22

fixes

1cbc119

update cmake and target

1a5392c

toxa81 added 8 commits April 14, 2023 08:27

inspect with cuobjdump

809852b

fix

e27c098

fix

70664ff

fix

195f694

add nlcg build

5425e3a

add clang and openmpi builds

6f6b223

fix

2ff29c7

fixe

542cc5c

toxa81 added 6 commits April 14, 2023 17:34

update base imame

d393c01

fix

000507c

add scalapack

f0de216

add more specs

548bf23

fix

ca5c11b

update github ci

899225d

toxa81 marked this pull request as ready for review April 15, 2023 15:40

toxa81 merged commit 3eaceee into develop Apr 15, 2023

toxa81 deleted the enhancement/more-ci-on-k8s branch April 15, 2023 15:42

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[enhancement] more CI on k8s #829

[enhancement] more CI on k8s #829

toxa81 commented Mar 23, 2023 •

edited by electronic-structure

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[enhancement] more CI on k8s #829

[enhancement] more CI on k8s #829

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