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.

Sign up for GitHub

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

bond environments: bond-atom neighbouring #240

Draft
wants to merge 61 commits into
base: system-with-data
Choose a base branch
from
Draft

bond environments: bond-atom neighbouring #240

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
61 commits
Select commit Hold shift + click to select a range
cdf3ad8
Fix inaccuracy in `rotation_adapted.rst` (#340)
frostedoyster Nov 1, 2024
5ea7e81
Update rotation_adapted.rst (#341)
jwa7 Nov 1, 2024
3450bc4
Switch to ruff for linting & formatting
Luthaf Nov 5, 2024
6ddd522
Update hyper-parameters of density expansions to a more extensible sc…
Luthaf Sep 19, 2024
e99171d
Provide a function to convert from old style to new style hypers
Luthaf Sep 20, 2024
fd8c5d6
Allow to specify SOAP/LODE hypers using Python classes instead of a d…
Luthaf Oct 2, 2024
156db9d
Refactor radial integral caches to only compute one angular channel a…
Luthaf Oct 14, 2024
f1726dc
Implement an Explicit basis, containing a map from angular channels t…
Luthaf Oct 14, 2024
2085e14
Update the splining code to work with the new hypers
Luthaf Oct 29, 2024
9ccb4d8
Update all examples to use the new hypers
Luthaf Nov 7, 2024
fe18ecc
Move the Laplacian eigenstate basis from example to the main package
Luthaf Nov 7, 2024
9ba64f6
Rename the project to featomic
Luthaf Nov 15, 2024
d268ab1
Move the github repository to metatensor organization
Luthaf Nov 18, 2024
83f0eee
Upgrade Github Action versions
Luthaf Nov 18, 2024
5388ad8
Update codecov patterns
Luthaf Nov 18, 2024
93e3636
Update code for linking to wheels in PR
Luthaf Nov 19, 2024
e1478fb
Put pre-built documentation in artifacts
Luthaf Nov 19, 2024
ed44464
Remove `featomic::systems::read_from_file`
Luthaf Nov 21, 2024
937679e
Merge featomic and featomic-c-api as a single crate
Luthaf Nov 22, 2024
f139427
Add scripts to generate C++ tarballs
Luthaf Nov 25, 2024
d9ac69e
Improve sdist generation for Python packages
Luthaf Nov 25, 2024
4968429
Cleanup the `featomic.utils` namespace
Luthaf Nov 28, 2024
3e4b1ce
Workaround for https://github.com/pypa/pip/issues/13093
Luthaf Nov 27, 2024
543151e
Improve handling of git info in version number
Luthaf Nov 19, 2024
8fd9410
Explicitly set MACOSX_DEPLOYMENT_TARGET when building wheels
Luthaf Nov 28, 2024
d5bd60a
Explain how to update the version of metatensor{-torch} we pull from …
Luthaf Dec 4, 2024
39c5602
Move `_finite_differences_positions` where it is used
Luthaf Dec 4, 2024
edd7172
Fix the definition of real2complex
Luthaf Dec 4, 2024
f29e368
Use the correct tag prefix for featomic dependency
Luthaf Dec 4, 2024
06ec4ff
Do not check patch version of torch when loading featomic_torch from …
Luthaf Nov 27, 2024
db075f1
Mark featomic-torch wheels as Python-independant
Luthaf Nov 27, 2024
45aefcb
Install libfeatomic_torch in a torch-x.y prefix
Luthaf Nov 28, 2024
09afb2f
Do not use `foo @ file://` dependencies when building sdist/wheels fo…
Luthaf Nov 28, 2024
a89bc1c
Update build-wheels workflow to upload-artifact@v4
Luthaf Nov 28, 2024
3ee6583
Build wheels for aarch64-linux
Luthaf Nov 29, 2024
9524678
Build featomic wheels against metatensor wheels
Luthaf Nov 29, 2024
f955bd8
Do not build wheels on every PR
Luthaf Nov 29, 2024
4d172a1
Build featomic-torch wheels on CI
Luthaf Nov 29, 2024
4aa584c
Make sure shm.dll can find mkl.dll in torch 2.3+
Luthaf Nov 29, 2024
c1e16e7
Small fixes regarding version number handling
Luthaf Dec 6, 2024
c0b4158
Release featomic v0.6.0-rc1
Luthaf Dec 6, 2024
0847ccd
Fix sdist upload to github release
Luthaf Dec 9, 2024
e92fb58
Release featomic v0.6.0-rc2
Luthaf Dec 9, 2024
3680320
Update _density_correlations.py module docstring
jwa7 Dec 10, 2024
c76e728
Release featomic-torch v0.6.0-rc1
Luthaf Dec 11, 2024
cf12d41
Make sure to include the sdist in the releases
Luthaf Dec 9, 2024
80f4f96
Remove runtime depdendency on packaging for featomic-torch
Luthaf Dec 12, 2024
d4f02b3
Implement `EquivariantPowerSpectrum` (#360)
jwa7 Dec 13, 2024
0475ce5
Add changelogs
Luthaf Dec 13, 2024
5774ba4
Release featomic-torch v0.6.0-rc2
Luthaf Dec 13, 2024
548be4d
Do not constrain the version of featomic-torch in extra-requires
Luthaf Dec 20, 2024
809cff4
Release featomic v0.6.0
Luthaf Dec 20, 2024
00152a7
Update Cargo metadata for featomic crate
Luthaf Jan 6, 2025
e876560
Bump to windows-2022
PicoCentauri Jan 8, 2025
575b7a8
Release featomic-torch v0.6.0
Luthaf Jan 7, 2025
20f5956
Fix YAML syntax for rust tests
Luthaf Jan 8, 2025
b20e1ba
use comment artifact action
PicoCentauri Dec 18, 2024
59315bb
Allow to add data to a System
Luthaf Oct 13, 2023
70702b4
Small changes in code organisation for next 2 commits
liam-o-marsh Nov 19, 2024
d6f9de3
systems: add bond-atom enumeration
liam-o-marsh Nov 19, 2024
412f5f3
Add bond-atom spherical expansion, feature-gated.
liam-o-marsh Nov 19, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
The table of contents is too big for display.
Diff view
Diff view
  •  
  •  
  •  
7 changes: 5 additions & 2 deletions .codecov.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,8 +4,11 @@ coverage:
default:
target: 80%
patch: off

ignore:
- "tests/.*"
- "examples/.*"
- "**/tests/**/*"
- "**/tests/*"
- "**/examples/**/*"
- "**/examples/*"

comment: false
2 changes: 2 additions & 0 deletions .gitattributes
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
* text=auto
featomic/include/featomic.h eol=lf
Loading