From 3552ea9a940c5999e9c2d61047910fb4acfc5fd4 Mon Sep 17 00:00:00 2001 From: Marvin Friede <51965259+marvinfriede@users.noreply.github.com> Date: Tue, 30 May 2023 08:30:17 +0200 Subject: [PATCH] Add license headers and bump version (#21) --- environment.yml | 14 ++++++++++++++ examples/batch.py | 1 - pyproject.toml | 14 ++++++++++++++ setup.py | 14 ++++++++++++++ src/tad_dftd3/__version__.py | 16 +++++++++++++++- src/tad_dftd3/damping/__init__.py | 14 ++++++++++++++ src/tad_dftd3/damping/atm.py | 14 ++++++++++++++ src/tad_dftd3/damping/rational.py | 14 ++++++++++++++ src/tad_dftd3/defaults.py | 14 ++++++++++++++ tests/conftest.py | 14 ++++++++++++++ tests/molecules.py | 14 ++++++++++++++ tests/test_grad/__init__.py | 14 ++++++++++++++ tests/test_grad/test_hessian.py | 14 ++++++++++++++ tests/test_grad/test_param.py | 14 ++++++++++++++ tests/test_grad/test_pos.py | 14 ++++++++++++++ tests/test_utils/__init__.py | 14 ++++++++++++++ tests/utils.py | 14 ++++++++++++++ tox.ini | 14 ++++++++++++++ 18 files changed, 239 insertions(+), 2 deletions(-) diff --git a/environment.yml b/environment.yml index 9990460..ab64996 100644 --- a/environment.yml +++ b/environment.yml @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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: tad-dftd3 channels: - conda-forge diff --git a/examples/batch.py b/examples/batch.py index 9ebe2a4..fa7ca5f 100644 --- a/examples/batch.py +++ b/examples/batch.py @@ -1,5 +1,4 @@ # SPDX-Identifier: CC0-1.0 - import torch import tad_dftd3 as d3 diff --git a/pyproject.toml b/pyproject.toml index 8143372..bbc60fd 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. [build-system] requires = ["setuptools"] build-backend = "setuptools.build_meta" diff --git a/setup.py b/setup.py index 7f1a176..6a409a8 100644 --- a/setup.py +++ b/setup.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. from setuptools import setup if __name__ == "__main__": diff --git a/src/tad_dftd3/__version__.py b/src/tad_dftd3/__version__.py index bf6318d..2b4866e 100644 --- a/src/tad_dftd3/__version__.py +++ b/src/tad_dftd3/__version__.py @@ -1,9 +1,23 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Version module for tad_dftd3. """ import torch -__version__ = "0.1.1" +__version__ = "0.1.2" __torch_version__ = tuple( int(x) for x in torch.__version__.split("+", maxsplit=1)[0].split(".") diff --git a/src/tad_dftd3/damping/__init__.py b/src/tad_dftd3/damping/__init__.py index 23acda7..2f60b2a 100644 --- a/src/tad_dftd3/damping/__init__.py +++ b/src/tad_dftd3/damping/__init__.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Damping schemes =============== diff --git a/src/tad_dftd3/damping/atm.py b/src/tad_dftd3/damping/atm.py index afd9338..dc51fe2 100644 --- a/src/tad_dftd3/damping/atm.py +++ b/src/tad_dftd3/damping/atm.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. r""" Axilrod-Teller-Muto (ATM) dispersion term ========================================= diff --git a/src/tad_dftd3/damping/rational.py b/src/tad_dftd3/damping/rational.py index 81f72d2..cab92f0 100644 --- a/src/tad_dftd3/damping/rational.py +++ b/src/tad_dftd3/damping/rational.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. r""" Rational (Becke-Johnson) damping function ========================================= diff --git a/src/tad_dftd3/defaults.py b/src/tad_dftd3/defaults.py index ded1ae5..646d901 100644 --- a/src/tad_dftd3/defaults.py +++ b/src/tad_dftd3/defaults.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Default values ============== diff --git a/tests/conftest.py b/tests/conftest.py index 4d7bf52..6eb7ddf 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Setup for pytest. """ diff --git a/tests/molecules.py b/tests/molecules.py index 37b8a47..9b0a613 100644 --- a/tests/molecules.py +++ b/tests/molecules.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Molecules for testing. Taken from https://github.com/grimme-lab/mstore. """ diff --git a/tests/test_grad/__init__.py b/tests/test_grad/__init__.py index e69de29..e514e3f 100644 --- a/tests/test_grad/__init__.py +++ b/tests/test_grad/__init__.py @@ -0,0 +1,14 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. diff --git a/tests/test_grad/test_hessian.py b/tests/test_grad/test_hessian.py index 244c880..3e14089 100644 --- a/tests/test_grad/test_hessian.py +++ b/tests/test_grad/test_hessian.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Testing dispersion Hessian (autodiff). """ diff --git a/tests/test_grad/test_param.py b/tests/test_grad/test_param.py index ef69652..6824acf 100644 --- a/tests/test_grad/test_param.py +++ b/tests/test_grad/test_param.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Testing dispersion gradient (autodiff). """ diff --git a/tests/test_grad/test_pos.py b/tests/test_grad/test_pos.py index 7c0c6ac..de3ad3f 100644 --- a/tests/test_grad/test_pos.py +++ b/tests/test_grad/test_pos.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Testing dispersion gradient (autodiff). """ diff --git a/tests/test_utils/__init__.py b/tests/test_utils/__init__.py index e69de29..e514e3f 100644 --- a/tests/test_utils/__init__.py +++ b/tests/test_utils/__init__.py @@ -0,0 +1,14 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. diff --git a/tests/utils.py b/tests/utils.py index 3c0ea65..259df57 100644 --- a/tests/utils.py +++ b/tests/utils.py @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. """ Collection of utility functions for testing. """ diff --git a/tox.ini b/tox.ini index 3c2a4f4..a62d990 100644 --- a/tox.ini +++ b/tox.ini @@ -1,3 +1,17 @@ +# This file is part of tad-dftd3. +# SPDX-Identifier: Apache-2.0 +# +# 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. [tox] envlist = py{38,39,310,311}