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Install

Dependencies

autodE is a Python package that relies on external electronic structure codes and requires:

Python dependencies listed here are best satisfied using conda (anaconda or miniconda); the following guide assumes a conda install.

Conda: Mac OSX / Linux

autodE is available through conda and can be installed with:

$ conda install autode --channel conda-forge

If the environment cannot be solved see here. A Linux installation tutorial is available here.

Git: Mac OSX / Linux

To build from source first clone the repository and cd there:

$ git clone https://github.com/duartegroup/autodE.git
$ cd autodE

then, install the appropriate dependencies (you may want to create a new virtual environment) and install:

$ conda install --file requirements.txt --channel conda-forge
$ pip install .

Note

A working C++ compiler supporting C++11 is required. Tested with clang and gcc.

Git: Windows

In a bash shell within Windows Subsystem for Linux follow the steps above.

Warning

Windows installation is only supported within Windows Subsystem for Linux (WSL)

Installation Check

autodE will find any electronic structure theory packages with implemented wrappers (ORCA, NWChem, Gaussian, XTB and MOPAC) that are available from your PATH environment variable. To check the expected high and low level methods are available:

>>> import autode as ade
>>> ade.methods.get_hmethod()
ORCA(available = True)
>>> ade.methods.get_lmethod()
XTB(available = True)

If a MethodUnavailable exception is raised see the :doc:`troubleshooting page <troubleshooting>`. If autodE cannot be imported please open a issue on GitHub.

Quick EST Test

If the high and/or low level electronic structure methods have been installed for the first time, it may be useful to check they're installed correctly. To run a quick optimisation of H2:

>>> import autode as ade
>>> h2 = ade.Molecule(smiles='[H][H]')
>>> h2.optimise(method=ade.methods.get_lmethod())
>>> h2.optimise(method=ade.methods.get_hmethod())
>>> h2.energy
Energy(-1.16401 Ha)
>>> h2.atoms
Atoms([Atom(H, 0.3805, 0.0000, 0.0000), Atom(H, -0.3805, 0.0000, 0.0000)])

If an AtomsNotFound exception is raised it is likely that the electronic structure package is not correctly installed correctly.

Note

Calculations are performed on 4 CPU cores by default, thus the high and low-level methods must be installed as their parallel versions where appropriate.