environment.yaml

# This file is part of dxtb.
#
# SPDX-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
name: torch
channels:
  - pytorch
  - defaults
  - conda-forge
dependencies:
  - numpy
  - pydantic
  - python>=3.8,<3.12
  - pytorch>=1.11.0,<=2.2.2
  - scipy # for xitorch
  - pytest
  - tomli
  - tomli-w
  - tad-mctc
  - tad-multicharge
  - tad-dftd3
  - tad-dftd4
  - pip:
      - tad-libcint