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Statistics abstraction pattern #74

Merged
merged 33 commits into from
Apr 4, 2024
Merged

Statistics abstraction pattern #74

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9a11358
WIP
Mar 22, 2024
9745b4c
WIP
Mar 22, 2024
8835b8f
Moved function to utils.io
Mar 22, 2024
9a2e1d8
Additional dependencies
Mar 22, 2024
6dd9be6
Removed Mixin
Mar 22, 2024
78c9f15
WIP Preprocess + property
Mar 22, 2024
55a6692
Refactored Descriptor class
Mar 22, 2024
5b6ec7e
Removed not used funcs
Mar 22, 2024
736c12a
Added ACSF
Mar 25, 2024
8503b98
Import fix
Mar 25, 2024
3b4823e
Fixes
Mar 25, 2024
356adb1
Many-body Tensor Representation
Mar 25, 2024
20caa4f
Included dscribe in main deps, removed torch and jax
Mar 25, 2024
38675f3
wip
Mar 26, 2024
4dd2af8
MTBR incorrect signature Fix (Thanks Danny)
Mar 26, 2024
cb30c16
State Manager and Chain of Management
Mar 27, 2024
571b706
WIP
Mar 28, 2024
e6d51b7
Separated Statistics and Atom Energies
Mar 28, 2024
7a20193
WIP
Mar 30, 2024
cef2b35
Parallelized function, better calculate specs, docstrings
Apr 2, 2024
dbdd985
descriptor tests
Apr 2, 2024
c7ab437
Regression + Statistics abstraction
Apr 2, 2024
5cebb80
Docs+names
Apr 2, 2024
fe4b86a
Regressor tests
Apr 2, 2024
b968257
Fixed test
Apr 2, 2024
096b1a0
:/
Apr 2, 2024
c0b6131
Except linalgerror
Apr 2, 2024
6eabc0d
Merge branch 'refactor' into pattern
Apr 3, 2024
34922c3
Adressed comments, fixed NullEnergy e0s_matrix
Apr 4, 2024
71113c0
Updated stats vector shape to atleast_2d
Apr 4, 2024
955e787
Solved merge issues, added some fixes
Apr 4, 2024
1f9bb94
fixes to xyz
Apr 4, 2024
41a52d6
Added log message
Apr 4, 2024
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5 changes: 2 additions & 3 deletions openqdc/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,8 +6,7 @@
from typing_extensions import Annotated

from openqdc import AVAILABLE_DATASETS, AVAILABLE_POTENTIAL_DATASETS
from openqdc.raws.config_factory import DataConfigFactory
from openqdc.raws.fetch import DataDownloader
from openqdc.raws.config_factory import DataConfigFactory, DataDownloader

app = typer.Typer(help="OpenQDC CLI")

Expand Down Expand Up @@ -65,7 +64,7 @@ def datasets():
table = PrettyTable(["Name", "Type of Energy", "Forces", "Level of theory"])
for dataset in AVAILABLE_DATASETS:
empty_dataset = AVAILABLE_DATASETS[dataset].no_init()
has_forces = False if not empty_dataset.__force_methods__ else True
has_forces = False if not empty_dataset.force_mask else True
en_type = "Potential" if dataset in AVAILABLE_POTENTIAL_DATASETS else "Interaction"
table.add_row(
[
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