Installation instructions

Installation instructions#

Instructions to Install the Necessary Packages in a Conda Environment:#

  1. Make sure you have Anaconda or Miniconda installed on your system. If not, you can download it from here.

  2. Open a terminal or command prompt.

  3. Create a new Conda environment named “qchem” with Python 3.8:

    conda create -y -n qchem python=3.11

  4. Activate the “qchem” environment:

    conda activate qchem

  5. Install the necessary packages using pip:

    pip install -r requirements.txt

  6. You’ve now successfully installed the required packages (PySCF, Qiskit, Qiskit Nature) within the “qchem” environment.

  7. To deactivate the environment and return to your base environment, simply run:

    conda deactivate

Remember that this method uses pip to install the packages within a Conda environment. While Conda environments are typically managed with conda commands, using pip within a Conda environment can still work smoothly for many packages.

Feel free to replace “qchem” with your preferred environment name if you wish to name it differently. This process will ensure you have a Conda environment set up with the required packages for your quantum chemistry calculations.

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