Brain HPC Psi4 Kernel Start
brain_hpc_psi4_kernel_start
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Start interactive Python REPL session in PSI4 Docker container (v1.7).
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
input_data |
string | yes | Input data for calculation |
Examples
Start a new PSI4 interactive session
User wants to begin an interactive PSI4 session for exploratory calculations, iterative geometry refinement, or step-by-step analysis where state persistence between commands is beneficial.
Prompt: “Start a new PSI4 interactive Python session for quantum chemistry calculations”
brain_hpc_psi4_kernel_start(input_data='{"memory": "4 GB", "nthreads": 4}')Usage notes
- Psi4 HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
DFTPsi4SCFStartab initiointeractivekernelquantum chemistrysessionwavefunction