Something went wrong. Try again.
Nix Packages collection & NixOS github.com/NixOS/nixpkgs
Something went wrong. Try again.
123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869707172737475767778798081828384858687888990919293949596979899100101102103104105106107108109110111112113114115116117118119120121122123124125126127128129130131132133134135136137138139140141142143144{ lib, stdenv, buildPythonPackage, fetchFromGitHub,
# build-system setuptools,
# dependencies ase, configargparse, e3nn, gitpython, h5py, lmdb, matplotlib, matscipy, numpy, opt-einsum, orjson, pandas, prettytable, python-hostlist, pyyaml, torch, torch-ema, torchmetrics, tqdm,
# tests pytestCheckHook, writableTmpDirAsHomeHook,}:
buildPythonPackage (finalAttrs: { pname = "mace-torch"; version = "0.3.16"; pyproject = true; __structuredAttrs = true;
src = fetchFromGitHub { owner = "acesuit"; repo = "mace"; tag = "v${finalAttrs.version}"; hash = "sha256-sJ/3c7kPe99vkliixUMqqQi2OiL3CCUdlcgpDZ/PUHA="; };
build-system = [ setuptools ];
env = { # Skip the most intensive tests CI = true; };
pythonRelaxDeps = [ "e3nn" ]; dependencies = [ ase configargparse e3nn gitpython h5py lmdb matplotlib matscipy numpy opt-einsum orjson pandas prettytable python-hostlist pyyaml torch torch-ema torchmetrics tqdm ];
pythonImportsCheck = [ "mace" ];
nativeCheckInputs = [ pytestCheckHook writableTmpDirAsHomeHook ];
disabledTests = [ # _pickle.PickleError: ScriptFunction cannot be pickled "test_run_eval_fail_with_wrong_model"
# ValueError: too many values to unpack (expected 2) "test_mace_mp"
# AssertionError (tensors not close) "test_run_train_dipole" "test_run_train_dipole_polar"
# RuntimeError: Model download failed and no local model found "test_calculator_descriptor" "test_compile_foundation" "test_extract_config" "test_finite_difference_hessian" "test_foundations" "test_initial_metrics_replay_head_mh0" "test_initial_metrics_replay_head_mh1" "test_initial_metrics_replay_head_omol" "test_mace_mh_1_elements_subset_reproduces_energy_forces" "test_mace_mp_energies" "test_mace_mp_stresses" "test_mace_off" "test_mace_omol_elements_subset_reproduces_energy_forces" "test_multi_reference" "test_multihead_finetuning_different_formats" "test_multihead_finetuning_does_not_modify_default_keyspec" "test_potential_energy_and_hessian" "test_remove_pt_head_omol_multihead" "test_run_train_foundation" "test_run_train_foundation_elements" "test_run_train_foundation_elements_multihead" "test_run_train_foundation_multihead" "test_run_train_foundation_multihead_json" "test_run_train_foundation_multihead_pseudolabeling" "test_run_train_freeze" "test_run_train_mh_foundation" "test_run_train_soft_freeze" ] ++ lib.optionals stdenv.hostPlatform.isDarwin [ # symbol not found in flat namespace '___kmpc_barrier' "test_mace" "test_mace_compile_stress" ];
meta = { description = "Fast and accurate machine learning interatomic potentials with higher order equivariant message passing"; homepage = "https://github.com/acesuit/mace"; changelog = "https://github.com/acesuit/mace/releases/tag/${finalAttrs.src.tag}"; license = lib.licenses.mit; maintainers = with lib.maintainers; [ GaetanLepage ]; };})