diff --git a/torchmdnet/extensions/extensions.cpp b/torchmdnet/extensions/extensions.cpp index 4752cd1a4..1665010fe 100644 --- a/torchmdnet/extensions/extensions.cpp +++ b/torchmdnet/extensions/extensions.cpp @@ -1,4 +1,8 @@ -/* Raul P. Pelaez 2023. Torch extensions to the torchmdnet library. +/* + * Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * Raul P. Pelaez 2023. Torch extensions to the torchmdnet library. * You can expose functions to python here which will be compatible with TorchScript. * Add your exports to the TORCH_LIBRARY macro below, see __init__.py to see how to access them from python. * The WITH_CUDA macro will be defined when compiling with CUDA support. diff --git a/torchmdnet/extensions/neighbors/common.cuh b/torchmdnet/extensions/neighbors/common.cuh index db83b95d8..d1ec8049c 100644 --- a/torchmdnet/extensions/neighbors/common.cuh +++ b/torchmdnet/extensions/neighbors/common.cuh @@ -1,4 +1,7 @@ -/* Raul P. Pelaez 2023. Common utilities for the CUDA neighbor operation. +/* Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * Raul P. Pelaez 2023. Common utilities for the CUDA neighbor operation. */ #ifndef NEIGHBORS_COMMON_CUH #define NEIGHBORS_COMMON_CUH diff --git a/torchmdnet/extensions/neighbors/neighbors_cpu.cpp b/torchmdnet/extensions/neighbors/neighbors_cpu.cpp index 3665d00fd..ff467b183 100644 --- a/torchmdnet/extensions/neighbors/neighbors_cpu.cpp +++ b/torchmdnet/extensions/neighbors/neighbors_cpu.cpp @@ -1,3 +1,7 @@ +/* Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) +*/ #include #include diff --git a/torchmdnet/extensions/neighbors/neighbors_cuda.cu b/torchmdnet/extensions/neighbors/neighbors_cuda.cu index 3391ade72..9dda1877d 100644 --- a/torchmdnet/extensions/neighbors/neighbors_cuda.cu +++ b/torchmdnet/extensions/neighbors/neighbors_cuda.cu @@ -1,5 +1,8 @@ -/* Raul P. Pelaez 2023 - Connection between the neighbor CUDA implementations and the torch extension. +/* + * Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + * (See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * Raul P. Pelaez 2023 */ #include "neighbors_cuda_brute.cuh" #include "neighbors_cuda_cell.cuh" diff --git a/torchmdnet/extensions/neighbors/neighbors_cuda_brute.cuh b/torchmdnet/extensions/neighbors/neighbors_cuda_brute.cuh index f123b490f..cdb571327 100644 --- a/torchmdnet/extensions/neighbors/neighbors_cuda_brute.cuh +++ b/torchmdnet/extensions/neighbors/neighbors_cuda_brute.cuh @@ -1,9 +1,13 @@ -/* Raul P. Pelaez 2023. Brute force neighbor list construction in CUDA. - - A brute force approach that assigns a thread per each possible pair of particles in the system. - Based on an implementation by Raimondas Galvelis. - Works fantastically for small (less than 10K atoms) systems, but cannot handle more than 32K - atoms. +/* Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * + * Raul P. Pelaez 2023. Brute force neighbor list construction in CUDA. + * + * A brute force approach that assigns a thread per each possible pair of particles in the system. + * Based on an implementation by Raimondas Galvelis. + * Works fantastically for small (less than 10K atoms) systems, but cannot handle more than 32K + * atoms. */ #ifndef NEIGHBORS_BRUTE_CUH #define NEIGHBORS_BRUTE_CUH diff --git a/torchmdnet/extensions/neighbors/neighbors_cuda_cell.cuh b/torchmdnet/extensions/neighbors/neighbors_cuda_cell.cuh index c2921ee7f..4534451b9 100644 --- a/torchmdnet/extensions/neighbors/neighbors_cuda_cell.cuh +++ b/torchmdnet/extensions/neighbors/neighbors_cuda_cell.cuh @@ -1,5 +1,7 @@ -/* Raul P. Pelaez 2023. Batched cell list neighbor list implementation for CUDA. - +/* Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * Raul P. Pelaez 2023. Batched cell list neighbor list implementation for CUDA. */ #ifndef NEIGHBOR_CUDA_CELL_H #define NEIGHBOR_CUDA_CELL_H diff --git a/torchmdnet/extensions/neighbors/neighbors_cuda_shared.cuh b/torchmdnet/extensions/neighbors/neighbors_cuda_shared.cuh index 58d13c558..85250583f 100644 --- a/torchmdnet/extensions/neighbors/neighbors_cuda_shared.cuh +++ b/torchmdnet/extensions/neighbors/neighbors_cuda_shared.cuh @@ -1,8 +1,11 @@ -/* Raul P. Pelaez 2023. Shared memory neighbor list construction for CUDA. - This brute force approach checks all pairs of atoms by collaborativelly loading and processing - tiles of atoms into shared memory. - This approach is tipically slower than the brute force approach, but can handle an arbitrarily - large number of atoms. +/* Copyright Universitat Pompeu Fabra 2020-2023 https://www.compscience.org + * Distributed under the MIT License. + *(See accompanying file README.md file or copy at http://opensource.org/licenses/MIT) + * Raul P. Pelaez 2023. Shared memory neighbor list construction for CUDA. + * This brute force approach checks all pairs of atoms by collaborativelly loading and processing + * tiles of atoms into shared memory. + * This approach is tipically slower than the brute force approach, but can handle an arbitrarily + * large number of atoms. */ #ifndef NEIGHBORS_SHARED_CUH #define NEIGHBORS_SHARED_CUH