Espresso Machine
Automation library for Quantum Espresso via python
Start discovering by checking out the Tutorials section for different calculations It is suggested to use a virtual environment to avaoid any compatibility issues.
Automated Calculation
Any kind of choosen calculation type will be initialized after automatically generating the input files
Parameter Adjustment
DFT parameters can be adjusted using the functional approach to keep the bugs away
Utility Tools
Various kind of utility tools added to make the workflow smooth
How to use
1. Prepare the python environment for avoiding compatibility issues
python -m venv .venv
source .venv/bin/activate
pip install esma
2. Create work script
- Initialize model and define paths
model = esma.project(project_id="Si") #Define project model.set_cores(4) #Define number of processing cores model.get_structure(format='poscar',path='./Structures/Si.poscar')
- Pseudopotential names should be as same as the the. For example for Si atom it should be named as Si.UPF.
model.set_pseudo(path="./Pseudopotentials")
- Adjust system specific parameters
model.ecutwfc(80) #Set wavefunction cutoff model.k_points([4,4,4]) #Set number of k points
- Start calculations
model.calculate('vc-relax') model.calculate('scf')
- Define band path and calculate band structure
path = ['L','GAMMA','X','K','GAMMA'] num_points = 100 model.band_points(path,num_points) model.calculate('bands')
- Plot band structure
model.plot('electron',ylim=[-13,12]) #plot electron bands
1 maintainer
Metadata
1 maintainer
Release files for esma 0.0.502
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| File | Size | Uploaded | |
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| esma-0.0.502.tar.gz | 48.6 MB | Details |
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| File | Interpreter | ABI | Platform | Reset |
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| esma-0.0.502-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 48.7 MB
Release files / esma-0.0.502.tar.gz
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| Tags | Python 3 |
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