dpdata_ani

The dpdata plugin for ANI.

Features

ani/1x format to load ANI-1x dataset
ani/1x, ani/2x, and ani/1ccx driver to predict using ANI models with automatic batch size
aiqm1 driver for AIQM1 which is based on ANI

Installation

pip install dpdata-ani

To enable AIQM1,

pip install dpdata-ani[aiqm1]

Usage

First, download ANI-1x dataset:

wget https://figshare.com/ndownloader/files/18112775 -O ani1x.hdf5

Load the ANI-1x dataset, and predict it with ANI-2x models:

import dpdata
ani = dpdata.MultiSystems().from_ani_1x("ani1x.hdf5")
predict = ani.predict(driver="ani/2x")
predict.to_deepmd_hdf5("predict.hdf5")

The inferred data will be stored in predict.hdf5.

Metadata

Release files for dpdata-ani 0.1.1

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Source distribution (sdist)

Source distribution for dpdata-ani 0.1.1
File	Size	Uploaded	Provenance	Actions
dpdata-ani-0.1.1.tar.gz	390.2 kB	Dec 3, 2022	Without provenance	Details for dpdata-ani-0.1.1.tar.gz

Built distribution (wheel)

Table of built distributions (wheels) for dpdata-ani 0.1.1
File	Interpreter	ABI	Platform	Actions Reset
dpdata_ani-0.1.1-py3-none-any.whl 12.3 kB Dec 3, 2022 Without provenance	Python 3	none	any	Details for dpdata_ani-0.1.1-py3-none-any.whl

Total release size: 402.5 kB

Release files / dpdata-ani-0.1.1.tar.gz

Download URL	dpdata-ani-0.1.1.tar.gz
Size	390.2 kB
Tags	Source
SHA-256 checksum How to use checksums	`a0668426174a3a754cfb49e9ed3a4c69a75372aac99ac5c411c33b22f50ad460`
BLAKE2b-256 checksum How to use checksums	`d0232fc6d58494424a4b543c155b9294912c5a75ecfccb90c65e9e907230d4db`
Upload date	Dec 3, 2022
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/4.0.1 CPython/3.11.0`

Release files / dpdata_ani-0.1.1-py3-none-any.whl

Download URL	dpdata_ani-0.1.1-py3-none-any.whl
Size	12.3 kB
Tags	Python 3
SHA-256 checksum How to use checksums	`342e30513a725ebc8a10df6f247d0f2bc6548ecc9a7ec711f0aec754c04c8419`
BLAKE2b-256 checksum How to use checksums	`8397c30cbf37630602e76da5fa66f4150afbf3fa61980c3460624b372c477bec`
Upload date	Dec 3, 2022
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/4.0.1 CPython/3.11.0`

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0.1.1 This release

Dec 3, 2022 2 release files No provenance

0.0.2

Jun 15, 2022 1 release file No provenance

dpdata-ani 0.1.1