v0.10.0
[0.10.0]
SevenNet now has CI workflows and its python coverage is 78%!
Substantial changes in command-line apps and their outputs.
Previous functionalities are still accessible with correct flags (sevenn -m train_v1 ... , sevennet_graph_build --legacy ...)
Added
sevenn_preset
for below changes- [train_v2]: train_v2, with lots of refactoring, support
load_testset_path
. - [train_v2]:
SevenNetGraphDataset
replaces oldAtomGrpahDataset
, which extendsInMemoryDataset
of PyG. - [train_v2]:
sevenn_graph_build
forSevenNetGraphDataset
. - [train_v2]: Any additional datasets will be evaluated and recorded if it is given as 'load_{NAME}set_path' key.
Univ
keyword forchemical_species
- More options: energy_key, force_key, stress_key for
sevenn_graph_build
, thanase.calculator
@thangckt - OpenMPI distributed training @thangckt
Changed
- Some cumbersome things(
type_map
,requires_grad
), that hurt readability, are now hidden insideAtomGraphSequential
. log.sevenn
andlc.csv
automatically find a safe filename (log0.sevenn, log1.sevenn, ...) to avoid overwriting.- [train_v2]: train_v2 loads its training set via
load_trainset_path
, rather than previousload_dataset_path
. - [train_v2]: log.csv -> lc.csv, and columns have no units, (easier to postprocess with it) but still on
log.sevenn
. - [train_v2]: Train valid split by
ratio
is temporarily removed - Previous presets are renamed with
_v1
suffix
Fixed
- [e3gnn_serial]: can continue simulation even when atom tag becomes not consecutive (removing atom dynamically), @gasplant64
- [e3gnn_parallel]: undefined behavior when there is no atoms to send/recv (for non pbc system)
- [e3gnn_parallel]: incorrect force/stress in some edge cases (too small simulation cell & 2 process)
- [e3gnn_parallel]: revert commit 14851ef, now e3gnn_parallel is sane.
- [e3gnn_*]: += instead of = when saving virial stress and forces @gasplant64
- Now Logger correctly closes a file.
- ... and lots of small bugs I found during writing
pytest
.
New Contributors
- @thangckt made their first contribution in #89
- @gasplant64 made their first contribution in #81
- @pre-commit-ci made their first contribution in #101