metatensor featomic issues

metatensor / featomic

Computing representations for atomistic machine learning

http://metatensor.github.io/featomic/

BSD 3-Clause "New" or "Revised" License

44 stars 13 forks source link

issues

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Upgrade Github Action versions

#346 Luthaf opened 15 hours ago
0
Move the github repository to metatensor organization

#345 Luthaf closed 17 hours ago
0
Wrong link in "About"

#344 frostedoyster closed 16 hours ago
1
Rename the project to featomic

#343 Luthaf closed 3 days ago
1
Switch to ruff for linting & formatting

#342 Luthaf closed 1 week ago
1
Update rotation_adapted.rst

#341 jwa7 closed 2 weeks ago
1
Fix inaccuracy in `rotation_adapted.rst`

#340 frostedoyster closed 2 weeks ago
1
rebasing system-with-data onto main

#339 liam-o-marsh closed 2 weeks ago
4
Update to metatensor-torch v0.6.0

#338 Luthaf closed 2 weeks ago
1
systems: fix pyscf system wrapper in case pbc not imported

#337 liam-o-marsh closed 2 weeks ago
2
Fix the code with numpy 2

#336 Luthaf closed 3 weeks ago
1
Rename `master` to `main` in code

#335 frostedoyster closed 2 weeks ago
3
Handle the case where selections create an empty TensorMap

#334 Luthaf closed 1 month ago
1
Remove needless transpose in complex to real CG conversion

#333 Luthaf closed 1 month ago
1
Overhaul documentation

#332 Luthaf opened 1 month ago
0
Require rustc v1.74 to build the code

#331 Luthaf closed 1 month ago
1
Speedup `_cg_couple_sparse` a bit

#330 Luthaf closed 1 month ago
1
Implement convenience calculator `EquivariantPowerSpectrum`

#329 jwa7 opened 1 month ago
2
Update hyper-parameters to a more extensible schema

#328 Luthaf closed 4 days ago
1
Use Labels.select for key selection in ClebschGordanProduct

#327 Luthaf closed 2 months ago
1
Speed up construction of the `ClebschGordanProduct` class and introduce a high default for param `max_angular`.

#326 jwa7 opened 2 months ago
0
Update to metatensor-core v0.1.10

#325 Luthaf closed 2 months ago
1
Update intersphinx for metatensor

#324 frostedoyster closed 2 months ago
1
Three small fixes

#323 Luthaf closed 2 months ago
2
Fix new lints in rustc 1.80

#322 Luthaf closed 3 months ago
1
Allow a subset of dimensions to be passed to `selected_keys` argument in base calculators

#321 jwa7 closed 2 months ago
0
Make Labels selection not O(n^2)

#320 Luthaf closed 3 months ago
1
Sample selection is extremely slow for NeighborList

#319 Luthaf closed 3 months ago
1
CG utils: implement `ClebschGordanProduct` and refactor `DensityCorrelations`

#318 jwa7 closed 2 months ago
4
Implementation of `EquivariantPowerSpectrum` and `EquivariantPowerSpectrumByPair` convenience calculators

#317 jwa7 closed 2 months ago
1
CGs: introduce general `TensorCorrelator` and refactor `DensityCorrelations`

#316 jwa7 closed 2 months ago
2
Cartesian to spherical

#315 Luthaf closed 4 months ago
3
Improvements to CG tensor product

#314 Luthaf closed 4 months ago
3
Don't use macos-11 runners on CI, they are deprecated

#313 Luthaf closed 5 months ago
1
`clebsch_gordan`: extend what can be passed to `selected_keys`

#312 jwa7 closed 2 months ago
0
Fix formatting of documentation for DensityCorrelations

#311 Luthaf closed 5 months ago
1
Add a tutorial about "how to get fixed size output from rascaline"

#310 Luthaf opened 5 months ago
0
Pin tox version in tox.ini

#309 Luthaf closed 5 months ago
1
temptative fix for the case where a calculator does not return anything

#308 liam-o-marsh closed 5 months ago
5
Use OpenMP to parallelize Autograd::backward in rascaline-torch

#307 Luthaf closed 5 months ago
2
Update installation.rst

#306 bananenpampe opened 5 months ago
0
rascaline.torch install requests CUDA_TOOLKIT_ROOT_DIR

#305 bananenpampe opened 5 months ago
4
Torch system was broken

#304 Luthaf closed 6 months ago
4
Update to metatensor-torch v0.5.0

#303 Luthaf closed 6 months ago
1
Document the convention used for metatensor labels

#302 Luthaf opened 6 months ago
0
Untangle strain and cell gradients

#301 Luthaf closed 6 months ago
6
Documenting examples where `utils.clebsch_gordan` is used to perform custom calculations of power spectrum, etc.

#300 SanggyuChong opened 7 months ago
1
Add explanation section on how we compute radial integrals

#299 PicoCentauri opened 7 months ago
0
Add radial integral for custom densities

#298 PicoCentauri closed 6 months ago
6
Update to metatensor torch v0.4.0

#297 Luthaf closed 7 months ago
1