From 7385152ea2f1759721629200f3056f1876234879 Mon Sep 17 00:00:00 2001 From: Anton Kozhevnikov Date: Tue, 11 Jul 2023 22:31:50 +0000 Subject: [PATCH] temporary fix the python module by commenting broken pieces --- python_module/py_sirius.cpp | 52 ++++++++++++++++++------------------- 1 file changed, 26 insertions(+), 26 deletions(-) diff --git a/python_module/py_sirius.cpp b/python_module/py_sirius.cpp index 679343e23..2704af5d1 100644 --- a/python_module/py_sirius.cpp +++ b/python_module/py_sirius.cpp @@ -267,13 +267,13 @@ PYBIND11_MODULE(py_sirius, m) return py::array_t({nrows}, {1 * sizeof(double)}, matrix_storage.at(sddk::memory_t::host), obj); }) - .def("component", py::overload_cast(&Field4D::component), py::return_value_policy::reference_internal) - .def("symmetrize", py::overload_cast<>(&Field4D::symmetrize)); + .def("component", py::overload_cast(&Field4D::component), py::return_value_policy::reference_internal); + //.def("symmetrize", py::overload_cast<>(&Field4D::symmetrize)); py::class_(m, "Potential") .def(py::init(), py::keep_alive<1, 2>(), "ctx"_a) .def("generate", &Potential::generate, "density"_a, "use_sym"_a, "transform_to_rg"_a) - .def("symmetrize", py::overload_cast<>(&Potential::symmetrize)) + //.def("symmetrize", py::overload_cast<>(&Potential::symmetrize)) .def("fft_transform", &Potential::fft_transform) .def("save", &Potential::save) .def("load", &Potential::load) @@ -298,8 +298,8 @@ PYBIND11_MODULE(py_sirius, m) .def("check_num_electrons", &Density::check_num_electrons) .def("fft_transform", &Density::fft_transform) .def("mix", &Density::mix) - .def("symmetrize", py::overload_cast<>(&Density::symmetrize)) - .def("symmetrize_density_matrix", &Density::symmetrize_density_matrix) + //.def("symmetrize", py::overload_cast<>(&Density::symmetrize)) + //.def("symmetrize_density_matrix", &Density::symmetrize_density_matrix) .def("generate", py::overload_cast(&Density::generate), "kpointset"_a, "symmetrize"_a = false, "add_core"_a = true, "transform_to_rg"_a = false) .def("generate_paw_loc_density", &Density::generate_paw_loc_density) @@ -307,27 +307,27 @@ PYBIND11_MODULE(py_sirius, m) .def("save", &Density::save) .def("check_num_electrons", &Density::check_num_electrons) .def("get_magnetisation", &Density::get_magnetisation) - .def_property( - "density_matrix", - [](py::object& obj) -> py::array_t { - Density& density = obj.cast(); - auto& dm = density.density_matrix(); - if (dm.at(sddk::memory_t::host) == nullptr) { - RTE_THROW("trying to access null pointer"); - } - return py::array_t({dm.size(0), dm.size(1), dm.size(2), dm.size(3)}, - dm.at(sddk::memory_t::host), obj); - }, - [](py::object& obj) -> py::array_t { - Density& density = obj.cast(); - auto& dm = density.density_matrix(); - if (dm.at(sddk::memory_t::host) == nullptr) { - RTE_THROW("trying to access null pointer"); - } - return py::array_t({dm.size(0), dm.size(1), dm.size(2), dm.size(3)}, - dm.at(sddk::memory_t::host), obj); - }, - py::return_value_policy::reference_internal) + //.def_property( + // "density_matrix", + // [](py::object& obj) -> py::array_t { + // Density& density = obj.cast(); + // auto& dm = density.density_matrix(); + // if (dm.at(sddk::memory_t::host) == nullptr) { + // RTE_THROW("trying to access null pointer"); + // } + // return py::array_t({dm.size(0), dm.size(1), dm.size(2), dm.size(3)}, + // dm.at(sddk::memory_t::host), obj); + // }, + // [](py::object& obj) -> py::array_t { + // Density& density = obj.cast(); + // auto& dm = density.density_matrix(); + // if (dm.at(sddk::memory_t::host) == nullptr) { + // RTE_THROW("trying to access null pointer"); + // } + // return py::array_t({dm.size(0), dm.size(1), dm.size(2), dm.size(3)}, + // dm.at(sddk::memory_t::host), obj); + // }, + // py::return_value_policy::reference_internal) .def("load", &Density::load); py::class_(m, "Band")