Fundamental Invariant (FI) Generator

Program for the generation of fundamental invariant.

Forked from kjshao/finn.

Author: kjshao

Modifier: mizu-bai

Build

Requirements: Intel's ifort compiler and MKL math library.

• With make

$ mkdir obj mod bin
$ make

• With cmake

$ mkdir build
$ cd build
$ FC=ifort .. -DCMAKE_BUILD_TYPE=Release
$ make

Usage

Generate New FIs

Input file:

Number of atoms:
4
Labels of atoms:
A A A A
Degree and number of exit points:
5 1
Exit indices:
1

Run:

$ ./invariants < input.txt

Use the environment variable MKL_NUM_THREADS to control parallelism in the dgels subroutine.

Convert to JaxPIP Compatible JSON

NOTE: ALL FIS START FROM CONSTANT 1.0 TO KEEP COMPATIBILITY WITH MSA'S STYLE!!!

$ python3 utils/dat_polys2json.py -h
usage: dat_polys2json.py [-h] -n NUM_ATOMS [--gz] dat_polys json_file

Convert FI dat.polys to JaxPIP .json

positional arguments:
  dat_polys             Path to input dat.polys file
  json_file             Path to output json file, recommend 'FI_AxByCz.json.gz'

options:
  -h, --help            show this help message and exit
  -n NUM_ATOMS, --num_atoms NUM_ATOMS
                        Number of atoms
  --gz                  Compress with gzip
$ python3 utils/dat_polys2json.py /path/to/dat.polys [/path/to/FI.json | /path/to/FI.json.gz] [--gz]
$ jaxpip show [/path/to/FI.json | /path/to/FI.json.gz]

License

GPL-3.0 License