interface.cc

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/*
 * Copyright 2009-2023 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 *
 *     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.
 *
 */
 
#include "xtp_bind_calculators.h"
#include "xtp_bind_tools.h"
#include <iostream>
#include <pybind11/complex.h>
#include <pybind11/iostream.h>
#include <pybind11/pybind11.h>
#include <pybind11/stl.h>
 
namespace py = pybind11;
 
PYBIND11_MODULE(xtp_binds, module) {
  module.doc() =
      "VOTCA-XTP is a library which allows you to calculate the electronic "
      "properties of organic materials,"
      "https://votca.github.io";
 
  module.def(
      "call_calculator",
      [](const std::string& name,
         const std::map<std::string, std::string>& dict) {
        py::scoped_ostream_redirect redirect_cout(
            std::cout, py::module_::import("sys").attr("stdout"));
        py::scoped_ostream_redirect redirect_cerr(
            std::cerr, py::module_::import("sys").attr("stderr"));
        pyxtp::call_calculator(name, dict);
      },
      R"pbdoc(
        Invoke a Votca XTP calculator
 
        Parameters
        ----------
        name
          Calculator's name
        dict
          Calculator options
  )pbdoc");
 
  module.def(
      "call_tool",
      [](const std::string& name, Index nthreads, const std::string& xml_file) {
        py::scoped_ostream_redirect redirect_cout(
            std::cout, py::module_::import("sys").attr("stdout"));
        py::scoped_ostream_redirect redirect_cerr(
            std::cerr, py::module_::import("sys").attr("stderr"));
        pyxtp::call_tool(name, nthreads, xml_file);
      },
      R"pbdoc(
        Invoke a Votca XTP Tool
 
        Parameters
        ----------
        name
          Tool's name
        threads
          Number of threads to perform the computation
        xml_file
          Input file specification
  )pbdoc");
}