qcrun - 量子化学计算任务自动化工具

一个用于自动化运行 Gaussian 16 和其他量子化学计算的任务调度工具。

功能特性

支持多种输入格式 (smi/sdf/mol/xyz/chk/fchk)
自动结构优化和构象搜索
任务状态跟踪和日志记录
支持多种计算类型 (基态、激发态、频率计算等)

安装

pip install qcrun

快速开始

准备配置文件 config.json:

{
    "id": "task_001",
    "params": {
        "method": "b3lyp",
        "basis": "def2svp",
        "nproc": 32,
        "mem": "64GB",
        "td": 3
    },
    "input_file": ["molecule.xyz"]
}

运行计算:
```
run_g16 config.json
```

输入文件支持

格式	描述
.smi	SMILES 字符串
.sdf/.mol	MDL 分子文件
.xyz	XYZ 坐标文件
.chk/.fchk	Gaussian 检查点文件

计算参数

通过 Params 类配置:

from qcrun.g16_struct import Params

params = Params(
    method="b3lyp",
    basis="def2svp",
    nproc=32,
    mem="64GB",
    td=3  # 激发态计算
)

开发

build and upload pypi

pip install twine build setuptools wheel
python -m build
python -m twine upload dist/* --repository qcrun

许可证

GNU General Public License v3.0

Metadata

Release files for qcrun 2025.6.11.post1

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Source distribution for qcrun 2025.6.11.post1
File	Size	Uploaded	Provenance	Actions
qcrun-2025.6.11.post1.tar.gz	7.2 kB	Jun 12, 2025	Without provenance	Details for qcrun-2025.6.11.post1.tar.gz

Built distribution (wheel)

Table of built distributions (wheels) for qcrun 2025.6.11.post1
File	Interpreter	ABI	Platform	Actions Reset
qcrun-2025.6.11.post1-py3-none-any.whl 8.2 kB Jun 12, 2025 Without provenance	Python 3	none	any	Details for qcrun-2025.6.11.post1-py3-none-any.whl

Total release size: 15.3 kB

Release files / qcrun-2025.6.11.post1.tar.gz

Download URL	qcrun-2025.6.11.post1.tar.gz
Size	7.2 kB
Tags	Source
SHA-256 checksum How to use checksums	`84bf1256b6508f4613665acb686a4ef420413463d50a3f045cddc32cf062d408`
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Upload date	Jun 12, 2025
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.1.0 CPython/3.10.14`

Release files / qcrun-2025.6.11.post1-py3-none-any.whl

Download URL	qcrun-2025.6.11.post1-py3-none-any.whl
Size	8.2 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`942242b8c5c164d48d868edd530e633182929360740c28617e43101b25c14f7a`
BLAKE2b-256 checksum How to use checksums	`f0611469865589393379068868a51386add1bd6241e33cbf2dfc42fb2f5967dc`
Upload date	Jun 12, 2025
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.1.0 CPython/3.10.14`

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2025.6.11.post1 This release

Jun 12, 2025 2 release files No provenance

2025.6.11