-
Notifications
You must be signed in to change notification settings - Fork 12
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Fix docs and consistency checks in calculator getters (#168)
- Loading branch information
1 parent
b4e3edd
commit 29724b7
Showing
10 changed files
with
226 additions
and
19 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
File renamed without changes.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,86 @@ | ||
| # 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. | ||
| """ | ||
| Obtaining the interaction energy of a dimer from a batched calculation. | ||
| """ | ||
| import tad_mctc as mctc | ||
| import torch | ||
|
|
||
| import dxtb | ||
|
|
||
| torch.set_printoptions(precision=10) | ||
|
|
||
|
|
||
| # S22 system 4: formamide dimer | ||
| numbers = mctc.batch.pack( | ||
| ( | ||
| mctc.convert.symbol_to_number("C C N N H H H H H H O O".split()), | ||
| mctc.convert.symbol_to_number("C O N H H H".split()), | ||
| ) | ||
| ) | ||
|
|
||
| # coordinates in Bohr | ||
| positions = mctc.batch.pack( | ||
| ( | ||
| torch.tensor( | ||
| [ | ||
| [-3.81469488143921, +0.09993441402912, 0.00000000000000], | ||
| [+3.81469488143921, -0.09993441402912, 0.00000000000000], | ||
| [-2.66030049324036, -2.15898251533508, 0.00000000000000], | ||
| [+2.66030049324036, +2.15898251533508, 0.00000000000000], | ||
| [-0.73178529739380, -2.28237795829773, 0.00000000000000], | ||
| [-5.89039325714111, -0.02589114569128, 0.00000000000000], | ||
| [-3.71254944801331, -3.73605775833130, 0.00000000000000], | ||
| [+3.71254944801331, +3.73605775833130, 0.00000000000000], | ||
| [+0.73178529739380, +2.28237795829773, 0.00000000000000], | ||
| [+5.89039325714111, +0.02589114569128, 0.00000000000000], | ||
| [-2.74426102638245, +2.16115570068359, 0.00000000000000], | ||
| [+2.74426102638245, -2.16115570068359, 0.00000000000000], | ||
| ], | ||
| dtype=torch.double, | ||
| ), | ||
| torch.tensor( | ||
| [ | ||
| [-0.55569743203406, +1.09030425468557, 0.00000000000000], | ||
| [+0.51473634678469, +3.15152550263611, 0.00000000000000], | ||
| [+0.59869690244446, -1.16861263789477, 0.00000000000000], | ||
| [-0.45355203669134, -2.74568780438064, 0.00000000000000], | ||
| [+2.52721209544999, -1.29200800956867, 0.00000000000000], | ||
| [-2.63139587595376, +0.96447869452240, 0.00000000000000], | ||
| ], | ||
| dtype=torch.double, | ||
| ), | ||
| ) | ||
| ) | ||
|
|
||
| # total charge of both system | ||
| charge = torch.tensor([0.0, 0.0], dtype=torch.double) | ||
|
|
||
|
|
||
| # instantiate calculator and calculate GFN1 energy in Hartree | ||
| calc = dxtb.calculators.GFN1Calculator(numbers, dtype=torch.double) | ||
| energy = calc.get_energy(positions, charge) | ||
|
|
||
|
|
||
| print(energy) | ||
| # tensor([-23.2835232516, -11.6302093800], dtype=torch.float64) | ||
|
|
||
| e = energy[0] - 2 * energy[1] | ||
| # tensor(-0.0231044917, dtype=torch.float64) | ||
|
|
||
| print(e * mctc.units.AU2KCALMOL) | ||
| # tensor(-14.4982874136, dtype=torch.float64) |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,80 @@ | ||
| # 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. | ||
| """ | ||
| Test Calculator dtype and device consistency. | ||
| """ | ||
|
|
||
| from __future__ import annotations | ||
|
|
||
| import pytest | ||
| import torch | ||
| from tad_mctc.exceptions import DeviceError, DtypeError | ||
|
|
||
| from dxtb import GFN1_XTB as par | ||
| from dxtb import Calculator | ||
| from dxtb._src.typing import MockTensor, Tensor | ||
|
|
||
|
|
||
| def test_fail_dtype() -> None: | ||
| numbers = torch.tensor([3, 1]) | ||
| positions = torch.tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]]) | ||
| charge = torch.tensor(0.0) | ||
| spin = torch.tensor(0.0) | ||
|
|
||
| calc = Calculator(numbers, par, opts={"verbosity": 0}) | ||
|
|
||
| # same dtype works | ||
| e = calc.get_energy(positions, charge, spin) | ||
| assert isinstance(e, Tensor) | ||
|
|
||
| with pytest.raises(DtypeError): | ||
| calc.get_energy(positions.type(torch.double), charge, spin) | ||
|
|
||
| with pytest.raises(DtypeError): | ||
| calc.get_energy(positions, charge.type(torch.double), spin) | ||
|
|
||
| with pytest.raises(DtypeError): | ||
| calc.get_energy(positions, charge, spin.type(torch.double)) | ||
|
|
||
|
|
||
| def test_fail_device() -> None: | ||
| numbers = torch.tensor([3, 1]) | ||
|
|
||
| _positions = torch.tensor([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]]) | ||
| _charge = torch.tensor(0.0) | ||
| _spin = torch.tensor(0.0) | ||
|
|
||
| calc = Calculator(numbers, par, opts={"verbosity": 0}, dtype=torch.float) | ||
|
|
||
| # same device works | ||
| e = calc.get_energy(_positions, _charge, _spin) | ||
| assert isinstance(e, Tensor) | ||
|
|
||
| with pytest.raises(DeviceError): | ||
| positions = MockTensor(_positions) | ||
| positions.device = torch.device("cuda") | ||
| calc.get_energy(positions, _charge, _spin) | ||
|
|
||
| with pytest.raises(DeviceError): | ||
| charge = MockTensor(_charge) | ||
| charge.device = torch.device("cuda") | ||
| calc.get_energy(_positions, charge, _spin) | ||
|
|
||
| with pytest.raises(DeviceError): | ||
| spin = MockTensor(_spin) | ||
| spin.device = torch.device("cuda") | ||
| calc.get_energy(_positions, _charge, spin) |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters