File Task.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

namespace Readuct

class Task

#include <Task.h>

The base class for all tasks in Readuct.

Subclassed by Scine::Readuct::AFIROptimizationTask, Scine::Readuct::GeometryOptimizationTask, Scine::Readuct::HessianTask, Scine::Readuct::IRCTask, Scine::Readuct::SinglePointTask, Scine::Readuct::TSOptimizationTask

Public Functions

Task(std::vector<std::string> input, std::vector<std::string> output)

virtual std::string name() const = 0

virtual void run(std::map<std::string, std::shared_ptr<Core::Calculator>> &systems, const YAML::Node &taskSettings) const = 0

const std::vector<std::string> &input() const

const std::vector<std::string> &output() const

Protected Attributes

std::vector<std::string> _input

std::vector<std::string> _output