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[SCF] adjust lshift based on homo-lumo gap, [CI] update reference out…
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ajaypanyala committed Dec 20, 2023
1 parent eb20798 commit bda098b
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Showing 13 changed files with 763 additions and 59 deletions.
62 changes: 31 additions & 31 deletions .github/workflows/c-cpp.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ jobs:
matrix:
os:
- [self-hosted, ubuntu18]
- [self-hosted, macos]
# - [self-hosted, macos]
backend:
- ga
- upcxx
Expand Down Expand Up @@ -68,23 +68,23 @@ jobs:
backend: ga
use_cuda: no-cuda
use_scalapack: scalapack
- os: [self-hosted, macos]
mpi_impl: openmpi
cxx: g++
cc: gcc
fc: gfortran
backend: ga
use_cuda: no-cuda
use_scalapack: no-scalapack
exclude:
- os: [self-hosted, macos]
mpi_impl: openmpi
cxx: g++
cc: gcc
fc: gfortran
backend: upcxx
use_cuda: no-cuda
use_scalapack: no-scalapack
# - os: [self-hosted, macos]
# mpi_impl: openmpi
# cxx: g++
# cc: gcc
# fc: gfortran
# backend: ga
# use_cuda: no-cuda
# use_scalapack: no-scalapack
# exclude:
# - os: [self-hosted, macos]
# mpi_impl: openmpi
# cxx: g++
# cc: gcc
# fc: gfortran
# backend: upcxx
# use_cuda: no-cuda
# use_scalapack: no-scalapack
fail-fast: true

env:
Expand All @@ -102,12 +102,12 @@ jobs:
echo "simd=$(${GITHUB_WORKSPACE}/.github/workflows/scripts/check_simd.sh)" >> $GITHUB_ENV
shell: bash

- name: Set cache path mac
if: ${{ matrix.os[1] == 'macos' }}
id: set-cache-path-mac
run: |
echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
shell: bash
# - name: Set cache path mac
# if: ${{ matrix.os[1] == 'macos' }}
# id: set-cache-path-mac
# run: |
# echo "exachem_cache_path=$HOME/software/CI/cache/exachem_cache" >> $GITHUB_ENV
# shell: bash

- name: Set cache path linux
if: ${{ matrix.os[1] == 'ubuntu18' }}
Expand Down Expand Up @@ -145,13 +145,13 @@ jobs:
echo "CC=$(which clang)" >> $GITHUB_ENV
echo "CXX=$(which clang++)" >> $GITHUB_ENV
- name: macos env
if: ${{ matrix.os[1] == 'macos' }}
shell: bash
run: |
echo "CC=gcc-12" >> $GITHUB_ENV
echo "CXX=g++-12" >> $GITHUB_ENV
echo "EC_NPROC=2" >> $GITHUB_ENV
# - name: macos env
# if: ${{ matrix.os[1] == 'macos' }}
# shell: bash
# run: |
# echo "CC=gcc-13" >> $GITHUB_ENV
# echo "CXX=g++-13" >> $GITHUB_ENV
# echo "EC_NPROC=2" >> $GITHUB_ENV

- name: Cache install steps (backend = ga)
if: ${{ matrix.backend == 'ga' }}
Expand Down
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