pyxtp Namespace Reference

Classes
class	XTPCalculators
class	XTPTools

Functions
void	call_calculator (const std::string &calculatorName, const std::map< std::string, std::string > &dict)
	Construct a new pybind11 module object to invoke a votca-xtp Calculator.
void	call_tool (const std::string &calculatorName, Index nThreads, std::string xmlfile)
	Construct a new pybind11 module object to invoke a votca-xtp QMTool.

Function Documentation

call_calculator()

void pyxtp::call_calculator	(	const std::string &	calculatorName,
		const std::map< std::string, std::string > &	dict
	)

Construct a new pybind11 module object to invoke a votca-xtp Calculator.

Definition at line 29 of file xtp_calculators.cc.

call_tool()

void pyxtp::call_tool	(	const std::string &	calculatorName,
		Index	nThreads,
		std::string	xmlfile
	)

Construct a new pybind11 module object to invoke a votca-xtp QMTool.

Definition at line 25 of file xtp_tools.cc.