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f89045d
Create MultiXscale:compile_lammps
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps
laraPPr Jan 27, 2025
a235b57
Update MultiXscale:compile_lammps
laraPPr Jan 27, 2025
678a954
Create MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
dc20da7
Delete .github/workflows/MultiXscale:compile_lammps
laraPPr Jan 27, 2025
059bb0b
Add lammps config file
laraPPr Jan 27, 2025
fc1ceb8
Update LAMMPS_OBMD-foss-2023a-software-commit.eb
laraPPr Jan 27, 2025
d051c2a
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
3378bf7
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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laraPPr Jan 27, 2025
2055240
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
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Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
cdf07bd
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
b4cf939
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
569ad45
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
99b30ef
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
f7a0c07
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
c5e8808
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
284e25f
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
3a1b572
Update MultiXscale:compile_lammps.yml
laraPPr Jan 27, 2025
7ba78cc
Update .github/workflows/MultiXscale:compile_lammps.yml
laraPPr Jan 29, 2025
9fa88fe
Update MultiXscale:compile_lammps.yml
laraPPr Jan 29, 2025
d3883ce
source repo and oversubscribe
laraPPr Jan 29, 2025
ccd6dca
make the easybuild log more verbose in stdout
laraPPr Jan 30, 2025
02a0e81
use artifacts
laraPPr Jan 30, 2025
6d9351c
Update MultiXscale:compile_lammps.yml
laraPPr Jan 30, 2025
45b6b5d
try to use download artifacts
laraPPr Jan 30, 2025
e6c1655
add timestep patch to banlance example
laraPPr Jan 30, 2025
8b96785
use $EESSI_SOFTWARE_SUBDIR
laraPPr Jan 30, 2025
fa6ebf5
use $EBROOTLAMMPS
laraPPr Jan 30, 2025
a6c54ec
remove downloading artefacts because is skipped when the run fails
laraPPr Jan 30, 2025
8114130
Update .github/workflows/MultiXscale:compile_lammps.yml
laraPPr Jan 30, 2025
02ade00
use new commit of easyblock
laraPPr Jan 30, 2025
0c66e85
Update MultiXscale:compile_lammps.yml
laraPPr Jan 30, 2025
9113983
Update MultiXscale:compile_lammps.yml
laraPPr Jan 30, 2025
3005c84
Update MultiXscale:compile_lammps.yml
laraPPr Jan 30, 2025
c547cfd
Update MultiXscale:compile_lammps.yml
laraPPr Jan 31, 2025
e0c3a2b
Update MultiXscale:compile_lammps.yml
laraPPr Feb 3, 2025
c504cd9
Create MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
22c0d42
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
fe06b15
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
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Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
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Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
5696e39
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
c640edf
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
1833ccc
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
ebaa2aa
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
1f97b40
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
6843057
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
700a830
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
7a7e544
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
c5d5454
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
9160d44
Update MultiXscale:generate_patch_file.yml
laraPPr Feb 3, 2025
a479281
add patch file workflow to compile workflow and get easyconfig from m…
Feb 3, 2025
3baf875
copy patch file to directory where easybuild will find it
laraPPr Feb 3, 2025
5d845f3
Update MultiXscale:compile_lammps.yml
laraPPr Feb 3, 2025
f56037c
Update MultiXscale:compile_lammps.yml
laraPPr Feb 3, 2025
e825320
update path to patch
laraPPr Feb 3, 2025
4abdd3d
Use commit used in dev.eessi.io-example
laraPPr Feb 3, 2025
327ea2d
Use the commit used in eessi.dev.io-example
laraPPr Feb 3, 2025
dfddef6
Use other lammps commit
laraPPr Feb 4, 2025
164e36f
Update MultiXscale:compile_lammps.yml
laraPPr Feb 4, 2025
b8a22ca
Update MultiXscale:compile_lammps.yml
laraPPr Feb 4, 2025
28b76c1
Use LAMMPS_COMMIT set variable in actions
laraPPr Feb 4, 2025
626fe59
use two different variable for LAMMPS_COMMIT
laraPPr Feb 4, 2025
1ea5019
Check env.LAMMPS_COMMIT_...
laraPPr Feb 4, 2025
140cd4f
Find where the variable are stored
laraPPr Feb 4, 2025
b123954
Test environment variables
laraPPr Feb 4, 2025
1ea797f
Change module name by using variable
laraPPr Feb 4, 2025
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54 changes: 54 additions & 0 deletions .github/workflows/MultiXscale:compile_lammps.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,54 @@
name: MultiXscale-compile_lammps
run-name: Compile new Plugin OBMD
on:
push:
paths:
- '.github/**'
- 'src/OBMD/**'
- 'examples/OBMD/**'
jobs:
build:
runs-on: ${{ matrix.os }}
strategy:
matrix:
os:
- ubuntu-24.04-arm
- ubuntu-24.04
steps:
- uses: actions/checkout@v4
with:
repository: lammps/lammps
path: lammps_upstream
# Can change the LAMMPS commit which will be build by updating LAMMPS_COMMIT_PATCH https://github.com/laraPPr/lammps/settings/variables/actions
ref: ${{ vars.LAMMPS_COMMIT_PATCH }}
- uses: actions/checkout@v4
with:
path: lammps_dev
- name: Generate patch file
continue-on-error: true
run: |
# make patch file
diff -ruN --exclude .* lammps_upstream lammps_dev > LAMMPS-2Aug2023_lammps_obmd_package.patch
- name: Check if patch file was generated
run: |
ls LAMMPS-2Aug2023_lammps_obmd_package.patch
cat LAMMPS-2Aug2023_lammps_obmd_package.patch
- uses: actions/checkout@v4
with:
repository: multixscale/dev.eessi.io-lammps-plugin-obmd
path: multixscale_dev
- uses: eessi/github-action-eessi@v3
- name: set up EasyBuild
run: |
pwd
mkdir -p multixscale_dev/easyconfigs/l/LAMMPS && cp LAMMPS-2Aug2023_lammps_obmd_package.patch multixscale_dev/easyconfigs/l/LAMMPS/.
module load EESSI-extend/2023.06-easybuild
eb --show-config
echo "Get EasyConfig"
# Can change the LAMMPS commit which will be build by updating LAMMPS_COMMIT_BUILD https://github.com/laraPPr/lammps/settings/variables/actions
eb multixscale_dev/easyconfigs/LAMMPS_OBMD-foss-2023a-software-commit.eb --software-commit ${{ vars.LAMMPS_COMMIT_BUILD }} --include-easyblocks-from-commit 3725813434972232adde2d84c882801fae629ddf
module avail LAMMPS
module load LAMMPS/${{ vars.LAMMPS_COMMIT_BUILD }}-foss-2023a-kokkos-dev_OBMD
echo $EBROOTLAMMPS
ls $EBROOTLAMMPS
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push logs to somewhere else after build when certain label is set?

mpirun -np 4 --oversubscribe lmp -in $EBROOTLAMMPS/examples/OBMD/in.OBMD
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