Hi,
I have a question regarding the QM software interface. Can I make an interface with other QM software that is not listed by myself?
Hi,
Yes, we encourage this and have designed the code to make it (reasonably) easy to do in a self-contained way if you are comfortable with a little Python coding.
The best way to get started is to look at an existing QM interface in the chemsh/interfaces/ directory. For a basic interface, you will need to provide a similar __init__.py file with a new Python class including similar methods for generating an input file, running the code, and parsing the output.
Also, if there is a particular QM code you have in mind please let us know and we may be able to add it as a supported interface in future releases.
Best wishes,
Tom
Thank you for your promt response. We are developing in-house QM code. Therefore, we want to test if it would apply to multiscale calculations. Besides this, I may ask if it is possible to interface with the IBM Qiskit function (Quantum Computing code).
OK - then yes, have a look at one of the existing interfaces and feel free to ask for further advice here if anything is unclear.
We do have a quantum computing workflow implemented with ChemShell but this is not yet available in the public release. We hope to make it available soon. It doesn’t specifically interface Qiskit at present although we will be looking to expand the range of interfaces in future in line with ChemShell’s “mix and match” philosophy.
Thank you for your answer and looking forward to see your further development.~~