v0.9.3

SevenNet is released to PyPI, project is managed using pyproject.toml, not setup.py

• PyPI release + docs
• torch_scatter dependency removed
• torch_geometric dependency added to the pyproject.toml

Features:

• sevenn_preset for basic training yaml files
• sevenn_patch_lammps for easier installation
• keyword input for pre-trained models: continue, sevenn_get_model, sevennet_calculator

Bugfix:

• C++17 for torch version > 2.0

Known bug:

• In training yaml, scale: 'elemwise_force_rms' is broken. Fixed in github, but not in pip.

The last snapshot of XPLOR cutoff bug

The last snapshot of SevenNet has XPLOR cutoff bug and wrong SevenNet-0 potential.

v0.9.1

This is checkpoint before updating pair_e3gnn_parallel.cpp

I have fixed bugs for small simulation cell but nswap == 6

This version could gives wrong results in the special case where

1. cell is very small but still nswap == 6 (6 communication for each cubic faces).
2. There exists a small overlap of cutoffs between process 2 and its PBC replicated cell.

The error is fixed but the version is not thoroughly debugged by others.

v0.9.0

Temporal release after merge from dev.

Stress calculation on serial version implemented.

sevenn_get_model
sevenn_inference
sevenn_graph_build

commend updated, README.md updated.

v0.8.1

Average num neighbor fixed.

This is backup for following merge from branch dev

First release v0.8.0

Minimal documentation for usage and installation is prepared. But still bugs are present.

Know bugs:

• When parsing VASP OUTCARs with structure_list, if the folder contains a POSCAR with selective dynamics, it does not read the OUTCAR correctly.
• When parsing VASP OUTCARs with structure_list, spin polarized calculations are not yet supported.
• Models with a large number of parameters (>=5 message passing layers, >= 64 channels) show initial RMSEs of energy and force significantly larger than the original nequip. Since the difference should be marginal, we are actively investigating this issue.
• The calculated stress on LAMMPS is incorrect.
• Functionality 'continue' is unstable.