mirror of
https://github.com/NixOS/nixpkgs.git
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143 lines
3.1 KiB
Nix
143 lines
3.1 KiB
Nix
{
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lib,
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stdenv,
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buildPythonPackage,
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fetchFromGitHub,
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# build-system
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setuptools,
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# dependencies
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ase,
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configargparse,
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e3nn,
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gitpython,
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h5py,
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lmdb,
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matplotlib,
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matscipy,
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numpy,
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opt-einsum,
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orjson,
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pandas,
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prettytable,
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python-hostlist,
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pyyaml,
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torch,
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torch-ema,
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torchmetrics,
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tqdm,
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# tests
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pytestCheckHook,
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writableTmpDirAsHomeHook,
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}:
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buildPythonPackage (finalAttrs: {
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pname = "mace-torch";
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version = "0.3.16";
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pyproject = true;
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__structuredAttrs = true;
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src = fetchFromGitHub {
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owner = "acesuit";
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repo = "mace";
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tag = "v${finalAttrs.version}";
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hash = "sha256-sJ/3c7kPe99vkliixUMqqQi2OiL3CCUdlcgpDZ/PUHA=";
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};
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build-system = [
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setuptools
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];
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pythonRelaxDeps = [
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"e3nn"
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];
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dependencies = [
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ase
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configargparse
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e3nn
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gitpython
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h5py
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lmdb
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matplotlib
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matscipy
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numpy
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opt-einsum
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orjson
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pandas
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prettytable
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python-hostlist
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pyyaml
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torch
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torch-ema
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torchmetrics
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tqdm
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];
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pythonImportsCheck = [ "mace" ];
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nativeCheckInputs = [
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pytestCheckHook
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writableTmpDirAsHomeHook
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];
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preCheck = ''
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export OMP_NUM_THREADS=1
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'';
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disabledTests = [
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# _pickle.PickleError: ScriptFunction cannot be pickled
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"test_run_eval_fail_with_wrong_model"
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# ValueError: too many values to unpack (expected 2)
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"test_mace_mp"
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# AssertionError (tensors not close)
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"test_run_train_dipole"
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"test_run_train_dipole_polar"
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# RuntimeError: Model download failed and no local model found
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"test_calculator_descriptor"
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"test_compile_foundation"
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"test_extract_config"
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"test_finite_difference_hessian"
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"test_foundations"
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"test_initial_metrics_replay_head_mh0"
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"test_initial_metrics_replay_head_mh1"
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"test_initial_metrics_replay_head_omol"
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"test_mace_mh_1_elements_subset_reproduces_energy_forces"
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"test_mace_mp_energies"
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"test_mace_mp_stresses"
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"test_mace_off"
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"test_mace_omol_elements_subset_reproduces_energy_forces"
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"test_multi_reference"
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"test_multihead_finetuning_different_formats"
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"test_multihead_finetuning_does_not_modify_default_keyspec"
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"test_potential_energy_and_hessian"
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"test_remove_pt_head_omol_multihead"
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"test_run_train_foundation"
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"test_run_train_foundation_elements"
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"test_run_train_foundation_elements_multihead"
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"test_run_train_foundation_multihead"
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"test_run_train_foundation_multihead_json"
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"test_run_train_foundation_multihead_pseudolabeling"
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"test_run_train_freeze"
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"test_run_train_mh_foundation"
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"test_run_train_soft_freeze"
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]
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++ lib.optionals stdenv.hostPlatform.isDarwin [
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# symbol not found in flat namespace '___kmpc_barrier'
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"test_mace"
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"test_mace_compile_stress"
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];
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meta = {
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description = "Fast and accurate machine learning interatomic potentials with higher order equivariant message passing";
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homepage = "https://github.com/acesuit/mace";
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changelog = "https://github.com/acesuit/mace/releases/tag/${finalAttrs.src.tag}";
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license = lib.licenses.mit;
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maintainers = with lib.maintainers; [ GaetanLepage ];
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};
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})
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