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Add an example input to run some basic simulation with i-PI
Atomistic-Models
Related to the atomistic model code
documentation
Improvements or additions to documentation
#731
opened Sep 5, 2024 by
Luthaf
Add a Transition guide: metatensor for numpy/torch users
documentation
Improvements or additions to documentation
#727
opened Sep 3, 2024 by
PicoCentauri
Allow Related to the atomistic model code
MetatensorCalculator.run_model
to take a list of ase.Atoms
as an argument
Atomistic-Models
#715
opened Aug 13, 2024 by
sofiia-chorna
Inconsistent types for class metatensor.torch.atomistic.System
Atomistic-Models
Related to the atomistic model code
#714
opened Aug 12, 2024 by
E-Rum
Join along keys?
Operations
Related to metatensor-operations in Python
#711
opened Aug 6, 2024 by
frostedoyster
Why is there no difference operation for Related to the core implementation, in Rust
Labels
core
#710
opened Aug 2, 2024 by
PicoCentauri
Add methods for manipulating neighborlists
Atomistic-Models
Related to the atomistic model code
#707
opened Aug 1, 2024 by
PicoCentauri
Benchmark and document performance difference between Improvements or additions to documentation
Learn
Related to metatensor-learn in Python
learn.nn
convenience layers and manual block-by-block construction of ModuleMap
documentation
#699
opened Jul 25, 2024 by
jwa7
Check if model is metatensor atomistic model?
Atomistic-Models
Related to the atomistic model code
#697
opened Jul 22, 2024 by
frostedoyster
Unclear error in Something isn't working
Operations
Related to metatensor-operations in Python
join
bug
#694
opened Jul 18, 2024 by
frostedoyster
Usage of metatensor.torch.learn.nn.Sequential
Learn
Related to metatensor-learn in Python
#693
opened Jul 17, 2024 by
sovietdevil
Allow to specify labels names in Good for newcomers
Operations
Related to metatensor-operations in Python
block_from_array
good first issue
#685
opened Jul 11, 2024 by
Luthaf
Allow models to request additional input data from the engine
Atomistic-Models
Related to the atomistic model code
#682
opened Jul 9, 2024 by
bananenpampe
Better API to execute arbitrary models with arbitrary outputs
Atomistic-Models
Related to the atomistic model code
#681
opened Jul 8, 2024 by
Luthaf
Unclear usage of the metatensor.learn.nn.linear layer class
documentation
Improvements or additions to documentation
Learn
Related to metatensor-learn in Python
Torch-API
Related to the (Py)Torch interface
#677
opened Jul 5, 2024 by
sovietdevil
Sorting an empty TensorBlock
good first issue
Good for newcomers
Operations
Related to metatensor-operations in Python
Python-API
Related to the Python bindings to "core"
#652
opened Jun 14, 2024 by
PicoCentauri
Meta Issue: metatensor atomsitic models integration with simulation engines
Atomistic-Models
Related to the atomistic model code
#648
opened Jun 10, 2024 by
Luthaf
2 of 11 tasks
Default argument for
cell
in metatensor.torch.atomistic.System
?
#646
opened Jun 7, 2024 by
frostedoyster
Combining extensions with the model
Atomistic-Models
Related to the atomistic model code
#638
opened May 28, 2024 by
ceriottm
Rephrase the wording _wrap_ into _export_ for an Improvements or additions to documentation
good first issue
Good for newcomers
MetatensorAtomisticModel
documentation
#631
opened May 24, 2024 by
PicoCentauri
Warn when creating/exporting a Related to the atomistic model code
documentation
Improvements or additions to documentation
MetatensorAtomisticModel
without units
Atomistic-Models
#630
opened May 24, 2024 by
PicoCentauri
Add Related to metatensor-operations in Python
split_by
operation to split according to one of the Labels dimension
Operations
#627
opened May 22, 2024 by
Luthaf
mts.torch.insert_dimension
error for Labels of zero length
Operations
#600
opened May 2, 2024 by
jwa7
allclose_raise gives ambiguous error message for keys in different order
Operations
Related to metatensor-operations in Python
#594
opened Apr 29, 2024 by
sirmarcel
Consider re-implementing a Related to metatensor-learn in Python
from_weights
class method for linear algebra models in metatensor-learn
Learn
#585
opened Apr 15, 2024 by
jwa7
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What’s not been updated in a month: updated:<2024-08-12.