# potpack

**Repository Path**: ms2lab/potpack

## Basic Information

- **Project Name**: potpack
- **Description**: A tool for archiving and recovering POTCAR files.
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2026-01-17
- **Last Updated**: 2026-01-20

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# PotPack

A tool for archiving and recovering POTCAR files.

## Features

- **Dump**: Archive all POTCAR files in a directory structure into a single list file
- **Recover**: Restore POTCAR files from the archive list file

## Installation

```bash
curl -sL https://gitee.com/ms2lab/PotPack/raw/main/install.sh | bash
```

## Usage

### Dump

To archive POTCAR files:

```bash
potpack dump <directory> [-t, --type <LDA/PBE/PBE.52/PBE.54/PBE.64>] > potcar.list
```

Examples:

```bash
# Without type specification
potpack dump test-potcar > potcar.list

# With type specification
potpack dump test-potcar -t PBE.64 > potcar.list
```

Output format:

```
# TYPE = PBE.64 (only present if type is specified)
test-potcar/sub1/POTCAR Li_sv C
test-potcar/sub2/POTCAR H He
```

### Recover

To recover POTCAR files from the archive:

```bash
potpack recover <potcar.list> -p, --pot <path/to/potpaw_PBE.64/> [-d, --dir <outputdirectory>]
```

Examples:

```bash
# Recover to current directory
potpack recover potcar.list -p /path/to/potpaw_PBE.64/

# Recover to specified directory
potpack recover potcar.list --pot /path/to/potpaw_PBE.64/ --dir recover_output
```

## Requirements

- Bash shell
- Python 3 (for relative path calculation)
- Common Unix tools: find, grep, sed, cat, mkdir

## Project Structure

```
dump-potcar/
├── src/
│   └── potpack.sh    # Main script
└── README.md           # This README file
```

## How it works

1. **Dump**: Uses `find` to locate all POTCAR files, extracts element information from the TITEL lines, and generates a list file with relative paths and elements. If the `--type` parameter is provided, it adds a header line `# TYPE = <type>`.

2. **Recover**: Reads the list file, ignores lines starting with `#`, creates the necessary directory structure, and concatenates the appropriate POTCAR files from the specified potpaw directory. If the `--dir` parameter is provided, it recovers files to the specified directory instead of the current directory.