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WIP: update api for python module, drop python2 #777

Merged
merged 13 commits into from
Nov 11, 2022
Merged

WIP: update api for python module, drop python2 #777

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23e6fbd
drop python2 support
simonpintarelli Nov 4, 2022
e644973
compiles
simonpintarelli Nov 4, 2022
eb03ec5
format
simonpintarelli Nov 4, 2022
6a624bf
try to build python module
toxa81 Nov 10, 2022
5697c35
fixes
toxa81 Nov 10, 2022
58f1dd1
add python dependencies and switch to cuda-11.4
toxa81 Nov 11, 2022
a36f3db
fixes
toxa81 Nov 11, 2022
858c6d3
add python example
toxa81 Nov 11, 2022
6da2260
add Si.json
toxa81 Nov 11, 2022
72d7397
Merge branch 'update/python-module' of github.com:electronic-structur…
simonpintarelli Nov 11, 2022
14a96bd
python_module: overload function for add_atom(label, list)
simonpintarelli Nov 11, 2022
a24d80f
python example: print result, add missing var
simonpintarelli Nov 11, 2022
c253e2a
tweak the accuracy
toxa81 Nov 11, 2022
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python_module: overload function for add_atom(label, list)
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@simonpintarelli
simonpintarelli committed Nov 11, 2022
commit 14a96bd5db462e656f91621876d6eecf2b4b204d
2 changes: 1 addition & 1 deletion python_module/py_sirius.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -249,6 +249,7 @@ PYBIND11_MODULE(py_sirius, m)

py::class_<Unit_cell>(m, "Unit_cell")
.def("add_atom_type", &Unit_cell::add_atom_type, py::return_value_policy::reference)
.def("add_atom", [](Unit_cell& obj, std::string& label, std::array<double, 3>& v) { obj.add_atom(label, v); })
.def("add_atom", py::overload_cast<const std::string, vector3d<double>>(&Unit_cell::add_atom))
.def("atom", py::overload_cast<int>(&Unit_cell::atom), py::return_value_policy::reference)
.def("atom_type", py::overload_cast<int>(&Unit_cell::atom_type), py::return_value_policy::reference)
Expand Down Expand Up @@ -826,4 +827,3 @@ PYBIND11_MODULE(py_sirius, m)
}
/* sirius.smearing submodules (end) */
}