Add dummy cuda extension build (#521)

* Add dummy cuda extension build

* save

* run tests

* save

* fix

* pytorch cu110

* no vision

* save

* nl

* save

* save

* save

* save

* save

* save

* save

* autopep8

* more autopep8

* optional=True

* no todo

* fix

* refactor ci

* mypy

* save

* flake8

* os error

* Run cuaev test

* save

* clang format

* Delete delete-me.cu

* Search for cub in pytorch include paths

* nl

* instructions on test

* Add better handle cuaev install/not install

* test_cuaev.py

* clean

* fix
Co-authored-by: Farhad Ramezanghorbani <farhadrgh@users.noreply.github.com>

torchani/cuaev/__init__.py

+import warnings
+import importlib_metadata
+
+is_installed = 'torchani.cuaev' in importlib_metadata.metadata('torchani').get_all('Provides')
+
+if is_installed:
+    import _real_cuaev
+    cuComputeAEV = _real_cuaev.cuComputeAEV
+else:
+    warnings.warn("cuaev not installed")
+
+    def cuComputeAEV(*args, **kwargs):
+        raise RuntimeError("cuaev is not installed")

torchani/cuaev/aev.cu

+#include <cub/cub.cuh>
+#include <string>
+#include <torch/extension.h>
+
+__global__ void kernel() { printf("Hello World!"); }
+
+std::string say_hello() {
+  kernel<<<1, 1>>>();
+  return "Hello World!!!";
+}
+
+PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {
+  m.def("cuComputeAEV", &say_hello, "Hello World");
+}

torchani/cuaev/delete-me.cu

-// This file only exists temporarily for validating the clang-format CI
-// This file should be deleted when https://github.com/aiqm/torchani/pull/516
-// or https://github.com/aiqm/torchani/pull/521 is merged.
-
-#include <stdio.h>
-#include <stdlib.h>
-
-__global__ void print_from_gpu(void) {
-  printf("Hello World! from thread [%d,%d] \
-        From device\n",
-         threadIdx.x, blockIdx.x);
-}
-
-int main(void) {
-  printf("Hello World from host!\n");
-  print_from_gpu<<<1, 1>>>();
-  cudaDeviceSynchronize();
-  return 0;
-}

torchani/neurochem/__init__.py

@@ -9,7 +9,7 @@ import struct
 import itertools
 import math
 import timeit
-import collections
+import collections.abc
 import sys
 from ..nn import ANIModel, Ensemble, Gaussian, Sequential
 from ..utils import EnergyShifter, ChemicalSymbolsToInts