Quantum Computing for Drug Discovery Challenge at ICCAD 2023
Contest page: https://qccontest.github.io/QC-Contest/
⚪ install
- better prepare a working Linux system, since PySCF CANNOT run on Windows!! :(
- it's also ok to run on Windows, but must use a pre-calculated ham file like OHhamiltonian.txt
- and few features are unavailable, no big matter
- create venv (optional)
- install Miniconda latest
conda create -n qs
conda activate qs
- install dependencies
pip install -r requirements.txt
- if you have CUDA on Linux, one more cmdline:
pip install qiskit-aer-gpu
- if you have CUDA on Linux, one more cmdline:
- test qiskit installation
python _tutorial_qiskit_vqe.py
- clone the code & data base
git clone https://github.com/qccontest/QC-Contest-Demo
- test demo code runnable
python _test_examplecode.py -T 2
; this might be very slow, just be patient :(python _test_NoiseModel_and_SystemModel.py
⚪ run the results for submission
- run jupyter notebook
run_submission.ipynb
⚪ run development
⚠ for Windows where PySCF is not available, you could only run with a pre-calculated ham file
python run.py
, the ham will be computed by Qiskit-PySCF (Linux only!)python run.py -H ham_file
to specify an arbitary pre-calculated ham file- run the contest ham:
python run.py -H txt
orpython run.py -H QC-Contest-Demo\Hamiltonian\OHhamiltonian.txt
- run the ChemiQ pre-computed ham:
python run.py -H playground\run_chq.ham
- this ham seems to be inconsist with the
Qiskit-PySCF
analyzed one, with energy-diff approximately right the value ofnuclear_repulsion_energy
- have no idea about know whether it is a bug or feature :(
- this ham seems to be inconsist with the
- run the contest ham:
- Qiskit
- Qiskit ecosystem
- index: https://qiskit.org/ecosystem/
- qiskit-aer: https://github.com/Qiskit/qiskit-aer
- qiskit-nature-pyscf: https://github.com/qiskit-community/qiskit-nature-pyscf
- base code repo: https://github.com/qccontest/QC-Contest-Demo
- error mitigation: https://qiskit.org/ecosystem/ibm-runtime/tutorials/Error-Suppression-and-Error-Mitigation.html
by Armit 2023/09/05