IQC

Interactive Quantum Chemistry

Installation

Clone the repository

git clone [email protected]:Autonomous-Scientific-Agents/IQC.git
cd IQC

Option 1: Using Conda

1. First, install a package manager (Conda, Miniconda, Mamba, or MicroMamba)

   • Download Miniconda from the official page
   • Follow the installation instructions for your operating system

2. Create and activate the environment:

   conda env create -f env.yml
   conda activate iqc-env

3. Install IQC:

   pip install .

Option 2: Using Docker

1. Build the Docker image:

   docker build -t iqc .

2. Run the container with Jupyter Lab:

   docker run -p 8888:8888 -it iqc

3. Access Jupyter Lab by opening http://localhost:8888 in your web browser

To persist your notebooks, you can mount a local directory:

docker run -p 8888:8888 -v $(pwd)/notebooks:/app/notebooks -it iqc

Troubleshooting

If you see (a possible OpenMPI error):

shmem: mmap: an error occurred while determining whether or not /tmp/ompi.yv.1001/jf.0/3074883584/sm_segment.yv.1001.b7470000.0 could be created

Try: export OMPI_MCA_btl_sm_backing_directory=/tmp

Available Tasks

IQC provides several computational tasks that can be performed on molecular systems:

• single: Single-point energy and force calculation
• vib: Vibrational frequency calculation
• opt: Geometry optimization
• thermo: Thermochemical analysis

These tasks can be specified when running calculations. For example:

from iqc.asetools import run_single_point, run_vibrations, run_optimization, run_thermo

# Single-point calculation
results = run_single_point(atoms)

# Vibrational frequency calculation
results = run_vibrations(atoms)

# Geometry optimization
results = run_optimization(atoms)

# Thermochemical analysis
results = run_thermo(atoms)

Each task returns a dictionary containing the results and timing information in milliseconds.