COGITO - Crystal Orbital Guided Iteration To atomic-Orbitals
This repository hosts the code for COGITO, a tool for obtaining quantum chemistry from plane wave DFT calculations. The main codes modules are COGITO, COGITOpost, COGITOanalyze, and COGITOico.
Installation
pip install --upgrade pip
pip install cogito-dft
To install optional dependences (scikit-image, dash, dash-ag-grid) that are used in some COGITOpost functions:
pip install "cogito-dft[plot]"
Running on HPC
As of verison 0.3.2, compute heavy sections of COGITO.py are parallelized. Control the number of jobs and avoid thread oversubscription with:
#SBATCH -N 1
#SBATCH -n 1
#SBATCH --cpus-per-task=4
export OMP_NUM_THREADS=1
Quick Start
Visit the live website: cogito-dft.readthedocs.io
| Section | Description |
|---|---|
| Tutorial | Step-by-step analysis workflow |
| File Guide | Interactive guide of inputs and outputs |
| API Docs | Complete function reference |
Basic Workflow:
- Run VASP - Static calculation with saved wavefunctions and high NBANDS
- Generate COGITO model - Creates COGITO basis functions and tight binding parameters
- Verify quality - Check convergence, charge spilling, orbital mixing, and band interpolation
- Analyze chemistry - COHP, bonding, charge analysis
# Run VASP
vasp_std
# See 'COGITO --help' for variable options
COGITO --dir './'
# Check that quality metrics are within range (check band interpolation after COGITOpost)
COGITOanalyze --dir './'
# Generate atom and bond partition of charge / band energies, make bond plots, and more
COGITOpost --dir './'
# Customize a runTBmodel.py file to get specific plots
python runTBmodel.py
1 maintainer
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file cogito_dft-0.3.10.tar.gz.
File metadata
- Download URL: cogito_dft-0.3.10.tar.gz
- Upload date:
- Size: 254.8 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.10.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
e202891168d1e547757b967fe68ab0ce5b989db809f0a1876ceb3a261fd1cc29
|
|
| MD5 |
e2d4c4443a0ace2efec25844364d47ca
|
|
| BLAKE2b-256 |
06fc07dd1c7abac67c1a76095c54c01bf2c1768f04d29ec67b3e87d7ab7ba972
|
File details
Details for the file cogito_dft-0.3.10-py3-none-any.whl.
File metadata
- Download URL: cogito_dft-0.3.10-py3-none-any.whl
- Upload date:
- Size: 259.2 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via:
twine/6.2.0 CPython/3.10.11
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
aa648781fd6e6622e8d2fe32bc0fae015f6adb912da98c4cfb8a9e01bb77dd1d
|
|
| MD5 |
936e9dea72ab1414abcdb32d990dc455
|
|
| BLAKE2b-256 |
c92c611a26f41ca89d034208833f5f2e102223018fd8aebb4e60b6e7864f2ac3
|
