ragnarb83 / ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

master: NEW:

ASH: a multi-scale, multi-theory modelling program

ASH is a Python-based computational chemistry and QM/MM environment for molecular calculations in the gas phase, explicit solution, crystal or protein environment. Can do single-point calculations, geometry optimizations, nudged elastic band calculations, surface scans, molecular dynamics, numerical frequencies and many other things using a MM, QM or QM/MM Hamiltonian. Interfaces to popular QM codes: ORCA, xTB, PySCF, MRCC, Psi4, Dalton, CFour, TeraChem, QUICK. Interface to the OpenMM library for MM and MD algorithms. Interfaces to specialized codes like Block, Dice and ipie for DMRG, SHCI and AFQMC calculations. Excellent environment for writing simple or complex computational chemistry workflows.

In case of problems: Please open an issue on Github and we will try to fix any problems as soon as possible.

Installation: See https://ash.readthedocs.io/en/latest/setup.html for detailed installation instructions. A proper ASH installation must usually be done in a conda/mamba environment.

Basic installation via pip:

#Install ASH using pip (default main branch)
pip install git+https://github.com/RagnarB83/ash.git

#Install the NEW (development) branch of ASH
pip install git+https://github.com/RagnarB83/ash.git@NEW

Documentation:

https://ash.readthedocs.io

Development:

ASH welcomes any contributions.

Ongoing priorities:

• Improve packaging
• Prepare for 1.0 release
• Fix more Python faux pas
• Write unit tests
• Improve documentation of code, write docstrings.

Very basic example:

from ash import *

coords="""
H 0.0 0.0 0.0
F 0.0 0.0 1.0
"""
#Create fragment from multi-line string
HF_frag=Fragment(coordsstring=coords, charge=0, mult=1)
#Alternative: Create fragment from XYZ-file
#HF_frag2=Fragment(xyzfile="hf.xyz", charge=0, mult=1)

#Create ORCATheory object
input="! r2SCAN def2-SVP def2/J tightscf"
blocks="%scf maxiter 200 end"
ORCAcalc = ORCATheory(orcasimpleinput=input, orcablocks=blocks)

#Singlepoint calculation
Singlepoint(theory=ORCAcalc,fragment=HF_frag)

#Call optimizer
Optimizer(theory=ORCAcalc,fragment=HF_frag)

#Numerical frequencies
NumFreq(theory=ORCAcalc,fragment=HF_frag)

#Molecular dynamics calculation for 2 ps
OpenMM_MD(fragment=HF_frag, theory=ORCAcalc, timestep=0.001, simulation_time=2)