semvec/pypi-packages huggingface dataset:
Logs-Auditor 0.0.3
A package to standardize and manage audit details and errors in anuvaad dataflow pipeline
License: MIT
Keywords: ANUVAAD,ERROR,MANAGER,TARENTO,EKSTEP,SUVAAS,AUDIT,LOG,INDEX

A package to standardize and manage errors in anuvaad dataflow pipeline by EkStep 
This package also acts as an auditor for the anuvaad data flow pipeline by EkStep 
Visit the following repo for more details: https://github.com/project-anuvaad/anuvaad-em
torch-nl 0.3
TorchScript-able neighbor lists implementations (linear and quadratic scaling) for molecular modeling
License: MIT
Requires Python: >=3.8

# torch_nl

Provide a pytorch implementation of a naive (`compute_neighborlist_n2`) and a linked cell (`compute_neighborlist`) neighbor list that are compatible with TorchScript.

Their correctness is tested against ASE's implementation.

Note that contrary to ASE, the atoms positions are assumed to be wrapped inside the unit cell.
# How to

## instal with pip

```bash
pip install torch-nl
```

## use the neighborlist

```python
from torch_nl import compute_neighborlist, ase2data
from ase.build import bulk, molecule

frames = [bulk("Si", "diamond", a=6, cubic=True), molecule("CH3CH2NH2")]
pos, cell, pbc, batch, n_atoms = ase2data(frames)

mapping, batch_mapping, shifts_idx = compute_neighborlist(
    cutoff, pos, cell, pbc, batch, self_interaction
)
```

# Benchmarks

## Periodic structure

![](benchmark/diamond_benchmark.png)