QC Framework
Quick Start Guide

Complete configuration and usage guide for the quantum chemistry computation automation framework

1. Environment Setup

Install and activate Conda environment:

conda create -n orca_env python=3.11 -y
conda activate orca_env

Ensure ORCA and OpenMPI are installed, and set paths in master.sh: master.sh:

export OPENMPIPATH=/data/openmpi-4.1.6
export ORCAPATH=/data/orca_6_0_1
export PATH="$OPENMPIPATH/bin:$ORCAPATH:$PATH"
export LD_LIBRARY_PATH="$OPENMPIPATH/lib:$ORCAPATH:$LD_LIBRARY_PATH"

2. Project Directory Structure

project_root/
├── master.sh             # 主调度脚本
├── automata.sh           # 辅助脚本（可选）
├── qc/                   # QC 框架核心代码
│   ├── cli.py, runner.py, parser.py, scheduler.py, utils.py, ... #通用部分
│   ├── Backends (base.py, orca.py, ...) # Calculation 模块
│   ├── Analysers (base.py, Analyse_orca.py, ...) # Analysis 模块
│   └── ...
├── PAH01/
│   ├── PAH01.xyz
│   └── config.toml
├── PAH02/
│   ├── PAH02.xyz
│   └── config.toml
└── ...

Each structure directory must contain:

  • about.sections.structure.structureName：Molecular structure file
  • config.toml：Calculation configuration file

3. Configuration File Example

In PAH01/config.toml: about.sections.config.configFileExample

# 自动生成的 TOML —— 每个结构的主配置
title      = "{name}"
xyzfile    = "{name}.xyz"          # ← 统一文件名
charge     = 0
basename   = "{name}"            # 每结构的前缀
simpleinput = "CAM-B3LYP def2-SVP TightSCF D3BJ TightOpt"
ncore      = 16
mem_core   = 10240

[Job1]
directory   = "../{name}/s1"
lastcoord   = false
depends_on = [] 
multi       = 1
blockinput  = '''
%geom
  MaxIter 1
end
%tddft
  nroots 6
  iroot  1
end
'''
    [Job1.check]
    must_have = ["ORCA TERMINATED NORMALLY"]
    max_retry = 2

4. Running Calculations

Run all structures from project root directory:

./master.sh

Or manually specify specific structures:

./master.sh PAH01 PAH02

5. Common Options

DRY_RUN=1

Print plan only, do not execute

BACKEND=orca

Specify backend (default ORCA)

TOML_NAME=config.toml

Specify configuration file

EXCLUDE_PATTERN=PAH99

Exclude specific structures

6. View Results

After completion, the following files will be generated:

.inp

ORCA input file

.out

ORCA calculation output

analysis/

Analysis results directory