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added rom ion test in ci workflow.
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dreamer2368 committed Oct 7, 2024
1 parent af09a39 commit 1949afc
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8 changes: 7 additions & 1 deletion .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,13 @@ jobs:
cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson
ln -s ${GITHUB_WORKSPACE}/build/src/mgmol-rom .
ln -s ${GITHUB_WORKSPACE}/potentials/* .
mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.cfg -i carbyne.in
mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.poisson.cfg -i carbyne.in
- name: test ROM ion density evaluation
run: |
cd ${GITHUB_WORKSPACE}/tests/ROM/test_rom_poisson
ln -s ${GITHUB_WORKSPACE}/build/src/mgmol-rom .
ln -s ${GITHUB_WORKSPACE}/potentials/* .
mpirun -n 3 --oversubscribe ./mgmol-rom -c carbyne.ion.cfg -i carbyne.in
# code-style:
# runs-on: ubuntu-latest
# needs: [docker-image]
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63 changes: 63 additions & 0 deletions tests/ROM/test_rom_poisson/carbyne.ion.cfg
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verbosity=2
xcFunctional=PBE
FDtype=4th
[Mesh]
nx= 96
ny= 96
nz= 192
[Domain]
ox= -10.
oy= -10.
oz= -20.
lx= 20.
ly= 20.
lz= 40.
[Poisson]
FDtype=4th
#max_steps_initial=99
#max_steps=99
[Potentials]
pseudopotential=pseudo.H_ONCV_PBE_SG15
pseudopotential=pseudo.C_ONCV_PBE_SG15
[Run]
#type=QUENCH
type=MD
[Quench]
#solver=PR
max_steps=300
atol=1.e-8
[MD]
num_steps=3000
dt=40.
print_interval=1
[Orbitals]
initial_type=Fourier
nempty=10
temperature=300.
[ProjectedMatrices]
solver=exact
[DensityMatrix]
solver=MVP
nb_inner_it=1

[Thermostat]
type=Langevin
temperature=300.
relax_time=1000.

[Restart]
#input_filename=init_cond_144proc
#input_level=4
output_level=4
interval=1

[ROM]
stage=test_ion

[ROM.offline]
restart_filefmt=case-300K/snapshot%05d
restart_min_idx=800
restart_max_idx=1999
basis_file=basis_300K_2/test_300K
variable=potential

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