script_interface: Rewrite cuda_init module

src/python/espressomd/cuda_init.py

@@ -0,0 +1,69 @@
+#
+# Copyright (C) 2013-2022 The ESPResSo project
+#
+# This file is part of ESPResSo.
+#
+# ESPResSo is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# ESPResSo is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+
+from .script_interface import script_interface_register, ScriptInterfaceHelper
+
+
+@script_interface_register
+class CudaInitHandle(ScriptInterfaceHelper):
+    """
+    Attributes
+    ----------
+    device: :obj:`int`
+        Device id to use.
+
+    Methods
+    -------
+    list_devices()
+        List devices.
+
+        Returns
+        -------
+        :obj:`dict` :
+            Available CUDA devices sorted by device id.
+
+    """
+    _so_name = "System::CudaInitHandle"
+    _so_creation_policy = "LOCAL"
+    _so_bind_methods = ("list_devices",)
+
+    def list_devices_properties(self):
+        """
+        List devices with their properties on each host machine.
+
+        Returns
+        -------
+        :obj:`dict` :
+            Available CUDA devices with their properties sorted by hostname
+            and device id.
+
+        """
+        out = self.call_method("list_devices_properties")
+        for listing in out.values():
+            for dev in listing.values():
+                dev["compute_capability"] = tuple(dev["compute_capability"])
+        return out
+
+
+def gpu_available():
+    """
+    Check whether there is at least one compatible GPU available.
+    """
+    n_compatible_gpus = CudaInitHandle().call_method("get_n_gpus")
+    return n_compatible_gpus > 0

src/script_interface/system/CMakeLists.txt

@@ -1,5 +1,6 @@
 target_sources(
   Espresso_script_interface
   PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/initialize.cpp
+          ${CMAKE_CURRENT_SOURCE_DIR}/CudaInitHandle.cpp
           ${CMAKE_CURRENT_SOURCE_DIR}/Globals.cpp
           ${CMAKE_CURRENT_SOURCE_DIR}/System.cpp)

src/script_interface/system/CudaInitHandle.cpp

@@ -0,0 +1,111 @@
+/*
+ * Copyright (C) 2013-2022 The ESPResSo project
+ *
+ * This file is part of ESPResSo.
+ *
+ * ESPResSo is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * ESPResSo is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#include "CudaInitHandle.hpp"
+
+#include "config.hpp"
+
+#include "core/cuda_init.hpp"
+#include "core/cuda_utils.hpp"
+
+#include <string>
+#include <unordered_map>
+#include <utility>
+#include <vector>
+
+namespace ScriptInterface {
+namespace System {
+
+CudaInitHandle::CudaInitHandle() {
+  add_parameters({
+#ifdef CUDA
+      {"device",
+       [this](Variant const &v) { cuda_set_device(get_value<int>(v)); },
+       []() { return cuda_get_device(); }},
+#endif // CUDA
+  });
+}
+
+#ifdef CUDA
+/**
+ * @brief Silently ignore CUDA exceptions.
+ * This is useful when querying the properties of CUDA devices that may
+ * not have a suitable CUDA version, or when there is no compatible CUDA
+ * device available.
+ */
+template <typename F> static void skip_cuda_errors(F &&fun) {
+  try {
+    fun();
+  } catch (cuda_runtime_error const &) {
+  }
+}
+#endif // CUDA
+
+Variant CudaInitHandle::do_call_method(std::string const &name,
+                                       VariantMap const &parameters) {
+  if (name == "list_devices") {
+    std::unordered_map<int, std::string> devices{};
+#ifdef CUDA
+    auto n_gpus = 0;
+    skip_cuda_errors([&n_gpus]() { n_gpus = cuda_get_n_gpus(); });
+    for (int i = 0; i < n_gpus; ++i) {
+      skip_cuda_errors([&devices, i]() {
+        char gpu_name_buffer[4 + 64];
+        cuda_get_gpu_name(i, gpu_name_buffer);
+        devices[i] = std::string{gpu_name_buffer};
+      });
+    }
+#endif // CUDA
+    return make_unordered_map_of_variants(devices);
+  }
+  if (name == "list_devices_properties") {
+    std::unordered_map<std::string, std::unordered_map<int, Variant>> dict{};
+#ifdef CUDA
+    std::vector<EspressoGpuDevice> devices;
+    skip_cuda_errors([&devices]() { devices = cuda_gather_gpus(); });
+    for (auto const &dev : devices) {
+      auto const hostname = std::string{dev.proc_name};
+      if (dict.count(hostname) == 0) {
+        dict[hostname] = {};
+      }
+      std::unordered_map<std::string, Variant> dev_properties = {
+          {"name", std::string{dev.name}},
+          {"compute_capability",
+           Variant{std::vector<int>{
+               {dev.compute_capability_major, dev.compute_capability_minor}}}},
+          {"cores", dev.n_cores},
+          {"total_memory", dev.total_memory},
+      };
+      dict[hostname][dev.id] = std::move(dev_properties);
+    }
+#endif // CUDA
+    return make_unordered_map_of_variants(dict);
+  }
+  if (name == "get_n_gpus") {
+    auto n_gpus = 0;
+#ifdef CUDA
+    skip_cuda_errors([&n_gpus]() { n_gpus = cuda_get_n_gpus(); });
+#endif // CUDA
+    return n_gpus;
+  }
+  return {};
+}
+
+} // namespace System
+} // namespace ScriptInterface

src/script_interface/system/CudaInitHandle.hpp

@@ -0,0 +1,41 @@
+/*
+ * Copyright (C) 2013-2022 The ESPResSo project
+ *
+ * This file is part of ESPResSo.
+ *
+ * ESPResSo is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * ESPResSo is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#ifndef ESPRESSO_SRC_SCRIPT_INTERFACE_SYSTEM_CUDA_INIT_HANDLE_HPP
+#define ESPRESSO_SRC_SCRIPT_INTERFACE_SYSTEM_CUDA_INIT_HANDLE_HPP
+
+#include "script_interface/ScriptInterface.hpp"
+#include "script_interface/auto_parameters/AutoParameters.hpp"
+
+#include <string>
+
+namespace ScriptInterface {
+namespace System {
+
+class CudaInitHandle : public AutoParameters<CudaInitHandle> {
+public:
+  CudaInitHandle();
+  Variant do_call_method(std::string const &name,
+                         VariantMap const &parameters) override;
+};
+
+} // namespace System
+} // namespace ScriptInterface
+
+#endif