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2 changes: 1 addition & 1 deletion .github/workflows/pull_request.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ jobs:
uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master
with:
config_file: '.github/.licenserc.yaml'
source_dir: ''
source_dir: 'include src tests'
compilers: '["gcc-11", "clang-14"]'
doc_target: 'scf_cxx_api'
secrets: inherit
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10 changes: 5 additions & 5 deletions include/scf/scf.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -15,25 +15,25 @@
*/

#pragma once
#include <scf/driver/commutator.hpp>
#include <scf/scf_mm.hpp>
#include <simde/simde.hpp>
#include <scf/driver/commutator.hpp>
#ifdef BUILD_TAMM_SCF
#include <tamm/tamm.hpp>
#endif

namespace scf {

inline auto initialize(int argc, char *argv[]) {
inline auto initialize(int argc, char* argv[]) {
#ifdef BUILD_TAMM_SCF
tamm::initialize(argc, argv);
tamm::initialize(argc, argv);
#endif
return parallelzone::runtime::RuntimeView(argc, argv);
return parallelzone::runtime::RuntimeView(argc, argv);
}

inline auto finalize() {
#ifdef BUILD_TAMM_SCF
tamm::finalize();
tamm::finalize();
#endif
}

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23 changes: 11 additions & 12 deletions src/python/export_scf.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -21,20 +21,19 @@
namespace scf {

EXPORT_PLUGIN(scf, m) {
pybind11::module::import("parallelzone");
m.def("initialize", [](pybind11::list py_args) {
std::vector<std::string> args;
for (const auto &arg : py_args)
args.push_back(arg.cast<std::string>());
pybind11::module::import("parallelzone");
m.def("initialize", [](pybind11::list py_args) {
std::vector<std::string> args;
for(const auto& arg : py_args) args.push_back(arg.cast<std::string>());

std::vector<char *> argv;
for (const auto &arg : args)
argv.push_back(const_cast<char *>(arg.c_str()));
std::vector<char*> argv;
for(const auto& arg : args)
argv.push_back(const_cast<char*>(arg.c_str()));

int argc = static_cast<int>(argv.size());
return scf::initialize(argc, argv.data());
});
m.def("finalize", []() { scf::finalize(); });
int argc = static_cast<int>(argv.size());
return scf::initialize(argc, argv.data());
});
m.def("finalize", []() { scf::finalize(); });
}

} // namespace scf
4 changes: 3 additions & 1 deletion src/scf/matrix_builder/electronic_energy.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -99,7 +99,9 @@ MODULE_RUN(ElectronicEnergy) {
}
if(i == 0)
e = temp;
else { e("") = e("") + temp(""); }
else {
e("") = e("") + temp("");
}
}

auto rv = results();
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