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Oct21 refactor #87

Merged
merged 29 commits into from
Oct 22, 2024
Merged

Oct21 refactor #87

merged 29 commits into from
Oct 22, 2024

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rousseab
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This is a refactoring of the code to
1- combine all the ad hoc scripts into a single experiments folder
2- move the main code into a src/ folder to follow good practices
3- introduce a pyproject.toml file to describe the dependencies, again following good practices
4- rework the README file
5- introduce uv as a preferred way of creating the environment.

rousseab added 29 commits October 21, 2024 16:04
@rousseab
removing needless file
560ca5c
@rousseab
Move dataset analysis code to another folder.
89bec5f
@rousseab
Remove files that are not really needed from revision.
6e01d0f
@rousseab
Move stuff.
6d7501b
@rousseab
Clean needless stuff.
06aa6e9
@rousseab
Move utils file to relevant location.
55b903b
@rousseab
Moving more stuff around.
b44e818
@rousseab
Update the readme.
277736b
@rousseab
ignore mac system files
1ff53c6
@rousseab
ignore mlip-3 folder
1a708bb
@rousseab
Remove needless stuff.
9384c71
@rousseab
Remove more noise.
7b5feb0
@rousseab
Moved stuff.
66cb4df
@rousseab
Moved stuff.
3564331
@rousseab
Moved stuff.
683daa9
@rousseab
Moving more ad hoc scripts out of the way.
8882e70
@rousseab
Remove needless scripts.
20efccb
@rousseab
Changing structure.
30eb40c
@rousseab
Cleaned up imports
852ed01
@rousseab
Fixed imports in the experiments folder.
4abda7f
@rousseab
the toml file and uv lock
87dcdcd
@rousseab
Updating the README file.
a001465
@rousseab
Udpated the README file.
ccdf8fb
@rousseab
Only deal with the main branch.
aabb4ce
@rousseab
Add the UV default python version file.
1ea2100
@rousseab
removed needless files
0fbd659
@rousseab
a few init files
9dbf6a0
@rousseab
Fix imports.
56bb596
@rousseab
fixed docs
706a5b1
@rousseab rousseab requested a review from sblackburn86 October 22, 2024 15:26
@sblackburn86 sblackburn86 merged commit 2762f02 into main Oct 22, 2024
1 check passed
@sblackburn86 sblackburn86 deleted the oct21_refactor branch October 22, 2024 18:44
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@sblackburn86 sblackburn86 sblackburn86 approved these changes

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@rousseab @sblackburn86