Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add Widom insertion #34

Open
wants to merge 41 commits into
base: main
Choose a base branch
from
Open
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
41 commits
Select commit Hold shift + click to select a range
c9472ed
unify `get_calculator` function
chiang-yuan Dec 20, 2024
760456c
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 20, 2024
a1654ba
add widom insertion task skeleton; add readme on tasks
chiang-yuan Dec 20, 2024
b1103dd
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 21, 2024
3cef3ec
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 21, 2024
f31894d
revert change on test
chiang-yuan Dec 21, 2024
43487d5
add mof flow, example widom insertion notebook
chiang-yuan Dec 22, 2024
475d17b
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 22, 2024
76199c3
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 22, 2024
c960fb1
add input module
chiang-yuan Dec 22, 2024
17bb201
add mit sublicense
chiang-yuan Dec 22, 2024
a490e43
add unit test
chiang-yuan Dec 22, 2024
a8f13fa
add logging and license info
chiang-yuan Dec 22, 2024
3fc9a24
fix generator
chiang-yuan Dec 22, 2024
7db22b6
fix OPT task output problem
chiang-yuan Dec 22, 2024
7bd9e51
fix misspelling
chiang-yuan Dec 22, 2024
5fe4786
update notebook
chiang-yuan Dec 22, 2024
a8628b7
Merge branch 'main' into dev/widom-insertion
chiang-yuan Dec 23, 2024
b308454
update representative 9 MOFs for widom
hspark1212 Jan 3, 2025
97e9ce2
delete original examples
hspark1212 Jan 3, 2025
879f718
golddac example
hspark1212 Jan 3, 2025
2ff60c7
update default fold 2 to 3
hspark1212 Jan 3, 2025
6cb52bb
deactivate handling invalid interaction energy when atoms are too close
hspark1212 Jan 3, 2025
c995002
Merge branch 'main' into dev/widom-insertion
chiang-yuan Jan 10, 2025
ec57b76
clean up
chiang-yuan Jan 10, 2025
088a2fb
comma
chiang-yuan Jan 10, 2025
22ebcbe
fix dispersion; improve logging
chiang-yuan Jan 11, 2025
7896210
Merge branch 'main' into dev/widom-insertion
chiang-yuan Jan 11, 2025
f4bf91c
promote tasks up to module level
chiang-yuan Jan 12, 2025
66f0d95
Merge branch 'main' into dev/widom-insertion
chiang-yuan Jan 12, 2025
1ff0a46
Merge branch 'main' into dev/widom-insertion
chiang-yuan Jan 17, 2025
b5cfc21
add interaction energy error plot
chiang-yuan Jan 20, 2025
85bae16
add MACE-MPA model
chiang-yuan Jan 20, 2025
2fab3ef
update mace version
chiang-yuan Feb 12, 2025
7a67743
fix broken lfs file
chiang-yuan Feb 12, 2025
7f67bc9
Merge branch 'main' into dev/widom-insertion
chiang-yuan Feb 12, 2025
378e189
fix mof test
chiang-yuan Feb 12, 2025
90a6490
add structures of three mof classes
chiang-yuan Feb 12, 2025
b75d705
add structures of three mof classes
chiang-yuan Feb 12, 2025
e1ab1d9
rollback opt task to direct execution
chiang-yuan Feb 13, 2025
790cde2
remove pytest-xdist loadscope
chiang-yuan Feb 13, 2025
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .github/workflows/test.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -61,4 +61,4 @@ jobs:
PREFECT_API_KEY: ${{ secrets.PREFECT_API_KEY }}
PREFECT_API_URL: ${{ secrets.PREFECT_API_URL }}
run: |
pytest --dist=loadscope -vra tests -n 5
pytest -vra -n 5 tests
12 changes: 2 additions & 10 deletions examples/eos_alloy/run_Fe-Ni-Cr.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -58,19 +58,11 @@
},
{
"cell_type": "code",
"execution_count": 1,
"execution_count": 2,
"metadata": {
"tags": []
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"No module named 'deepmd'\n"
]
}
],
"outputs": [],
"source": [
"from pathlib import Path\n",
"\n",
Expand Down
Binary file added examples/mof/CHGNet.pkl
Binary file not shown.
Binary file added examples/mof/M3GNet.pkl
Binary file not shown.
Binary file added examples/mof/MACE-MP(M).pkl
Binary file not shown.
Binary file added examples/mof/MACE-MPA.pkl
Binary file not shown.
Binary file added examples/mof/MatterSim.pkl
Binary file not shown.
Binary file added examples/mof/ORBv2.pkl
Binary file not shown.
Loading