Dependencies

Please refer to the user manual

1. AL-PWMLFF job scheduling uses the SLURM cluster management and job scheduling system. SLURM must be installed on your computing cluster.

2. DFT calculations in AL-PWMLFF support PWmat, VASP, CP2K and DFTB. We have integrated DFTB in PWmat. You can find detailed usage instructions in the DFTB_DETAIL section of the PWmat Manual.

3. AL-PWMLFF model training is based on PWMLFF. Refer to the PWMLFF documentation for installation instructions (Download address for PWmat version integrated with DFTB).

4. AL-PWMLFF Lammps molecular dynamics simulation is based on Lammps_for_pwmlff. Refer to the Lammps_for_pwmlff documentation for installation instructions.

Installation Process

You can install it through the pip command or the github source code installation.

install by pip

    pip install pwact

from github

Code Download

git clone https://github.com/LonxunQuantum/PWact.git

Then import environment variable.

export PATH=/data/home/wuxingxing/codespace/al_pwmlff/bin:$PATH

AL-PWMLFF is developed in Python and supports Python 3.9 and above. It is recommended to use the Python runtime environment provided by PWMLFF.

If you need to create a virtual environment for AL-PWMLFF separately, you only need to install the following dependent packages (compatible with your Python version, Python >= 3.9).

pip install numpy pandas tqdm pwdata

Command List

AL-PWMLFF includes the following commands, which are not case sensitive. The starting command is pwact

1. Display the available command list

pwact  [ -h / --help / help ]

2. Display the parameter list for cmd_name:

pwact cmd_name -h

3. Initial Training Set Preparation

pwact init_bulk param.json resource.json

4. Active Learning

pwact run param.json resource.json

For the 3-th and 4-th command above, the names of the JSON files can be modified by the user, but it is required that the input order of param.json and resouce.json cannot be changed.

5. Tool Commands

Convert MOVEMENT or OUTCAR to PWdata format

pwact to_pwdata

Search for labeled datasets in the active learning directory

pwact gather_pwdata

examples download

from github

https://github.com/LonxunQuantum/PWact/tree/main/pwact/example

from BaiduNetdisk included the calculation results of examples

https://pan.baidu.com/s/14E0u_7cpntiBZgg-C1S5XA?pwd=pwmt