File ExternalProgram.h¶

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

namespace ExternalQC¶

class ExternalProgram

#include <ExternalProgram.h>

This class allows for running external programs through SCINE.

This class is used by the ExternalQC calculators.

Public Functions

void setWorkingDirectory(const std::string &directory): Setter for the working directory.

const std::string &getWorkingDirectory() const: Getter for the working directory.

void executeCommand(const std::string &command) const: Execute a command with no input or output file.

void executeCommand(const std::string &command, const std::string &outputFile) const: Execute a command with an output file given as an argument.

void executeCommand(const std::string &command, const std::string &inputFile, const std::string &outputFile) const: Execute a comand with an input and output file given as arguments.

std::string generateFullFilename(const std::string &filename) const: Generate filename by prepending the working directory.

Private Functions

int executeCommandImpl(const std::string &command, const std::string &inputFile, const std::string &outputFile) const¶

Private Members