QISKit ACQUA Chemistry is a set of tools, algorithms and software for use with quantum computers
to carry out research and investigate how to take advantage of quantum computing power to solve chemistry
problems. QISKit ACQUA Chemistry translates chemistry-specific problem inputs into inputs for a quantum algorithm
supplied by QISKit ACQUA, which then in turn uses
QISKit for the actual quantum computation.
QISKit ACQUA Chemistry allows users with different levels of experience to execute chemistry experiments and contribute to the software stack. Users with pure chemistry background can continue to configure chemistry problems according to their favorite software packages, called drivers. These users do not need to learn the details of quantum computing; QISKit ACQUA Chemistry translates any chemistry program configuration entered by any end user in their favorite driver into quantum-specific input.
You can follow the installation instructions to install this software and its dependencies.
Once you have it installed you can experiment with the library using either the supplied GUI or command line tools.
More advanced users and developers may wish to develop and add their own algorithms or other code. Algorithms and supporting components may be added to QISKit ACQUA which was designed with an extensible, pluggable framework. QISKit ACQUA Chemistry utilizes a similar framework for drivers and the core computation.
If you'd like to contribute to QISKit ACQUA Chemistry, please take a look at our contribution guidelines.
Links to Sections:
As QISKit ACQUA Chemistry is built upon QISKit ACQUA you are encouraged to look over the QISKit ACQUA installation too.
Like QISKit ACQUA at least Python 3.5 or later is needed to use QISKit ACQUA Chemistry. In addition, Jupyter Notebook is recommended for interacting with the tutorials. For this reason we recommend installing the Anaconda 3 Python distribution, as it comes with all of these dependencies pre-installed.
We encourage you to install QISKit ACQUA Chemistry via the PIP tool (a Python package manager):
pip install qiskit-acqua-chemistry
PIP will handle all dependencies automatically and you will always install the latest (and well-tested) release version.
We recommend using Python virtual environments to improve your experience.
Now that you have installed QISKit ACQUA Chemistry you can run an experiment, for example to compute the ground state energy of a molecule.
QISKit ACQUA Chemistry has both GUI and command line tools which may be used when solving chemistry problems. Both can load and run an input file specifying the molecule, an algorithm to be used and its configuration, and various other options to tailor the experiment. You can find several input files in the chemistry folder of [qiskit-acqua-tutorials] (https://github.com/QISKit/qiskit-acqua-tutorials/tree/master/chemistry/input_files) to experiment with. If you are new to the library we highly recommend getting started with the GUI.
The GUI allows provides an easy means to load and run an input file specifying your chemistry problem. An input file can also be created, edited and saved with validation of values to provide ease of configuring the chemistry problem using the input file. The pip install creates a script that allows you to start the GUI from the command line, as follows:
qiskit_acqua_chemistry_ui
If you clone and run directly from the repository, instead of using pip install, then it can be run using:
python qiskit_acqua_chemistry/ui
from the root folder of the qiskit-acqua-chemistry repository clone.
Summary of qiskit_acqua_chemistry command line options:
qiskit_acqua_chemistry_cmd:
usage: qiskit_acqua_chemistry [-h] [-o output | -jo json output] input
Quantum Chemistry Program.
positional arguments:
input Chemistry Driver input or Algorithm JSON input file
optional arguments:
-h, --help show this help message and exit
-o output Algorithm Results Output file name
-jo json output Algorithm JSON Output file name
If you clone and run directly from the repository, instead of using pip install, then it can be run using
python qiskit_acqua_chemistry
from the root folder of the qiskit-acqua-chemistry repository clone.
Chemistry experiments can be run programmatically too. Please refer to the chemistry folder of qiskit-acqua-tutorials for a number of examples. Here you will see different ways of programming an experiment. The simplest, which matches closely to the input file, is used in many examples. Here a similar Python dictionary is used and an ACQUAChemistry instance is used to run the experiment and return the result.
solver = ACQUAChemistry()
result = solver.run(acqua_chemistry_dict)
The acqua_chemistry_howto notebook details this simple example.
Since the Python dictionary can be updated programmatically it is possible to carry out more complicated experiments such as plotting a disocciation curve
QISKit ACQUA Chemistry was inspired, authored and brought about by the collective work of a team of researchers.
QISKit ACQUA Chemistry continues now to grow with the help and work of many people who contribute to the project at different levels.
This project uses the Apache License Version 2.0 software license.
Some code supplied here for drivers, for interfacing to external chemistry programs/libraries, has additional licensing.
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The Gaussian 16 driver contains work licensed under the Gaussian Open-Source Public License.
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The Pyquante driver contains work licensed under the modified BSD license.