Dalton Project

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Experimental version using git commit 2c73d9ae from master branch. Git repository can be found here.

The Dalton Project is Python package that binds together different electronic-structure programs, and exposes them to usage through Python. The current version of Dalton Project gives interoperability and Python access to Dalton, LSDalton, PyFraME and, SpectroscPy.

Documentation and additional information about the program can be found here.

The following versions of underlying programs are installed together with Dalton Project.

Dalton

Experimental version using git commit 'f137285f' from 'release/2020' branch. Git repository can be found here.

Documentation and additional information about Dalton can be found here.

LSDalton

Experimental version using git commit '736e3bb1' from 'release/2020' branch Git repository can be found here.

Documentation and additional information about LSDalton can be found here.

PyFraME

Documentation and additional information about PyFraME can be found here.

SpectroscPy

Documentation and additional information about SpectroscPy can be found here.

Important read before running Dalton Project

When using Dalton Project on UCloud the user should always specify number of cores and number of threads explicitly in the Python scripts. Otherwise Dalton Project will try to use the wrong amount of computational resources. The computational settings in Dalton Project are set as follows:

cs = dp.ComputeSettings(mpi_num_procs=2, omp_num_threads=1, <more-settings>)
result = dp.dalton.compute(<other-inputs>, compute_settings=cs)

mpi_num_procs, and omp_num_threads are the mandatory ComputeSettings to specify when using UCloud. The specific numbers 2, and 1 are just examples, the appropriate amount for a specific calculation should be specified.

Options

The app receives the following optional parameters:

• Dependencies: configuration file to modify the Python installation before starting the application. Can be of the types .txt (pip), .yml (conda), or .sh (bash).

• Jupyter Notebook: Input Jupyter Notebook.

Running from 'Open interface'

This will open a Jupyter Notebook interface.

Running from 'Open terminal'

From the terminal Dalton Project can be run as:

python <filename>.py

Details about how the input files are constructed can be found here.

From the terminal Dalton can be run as:

dalton -N 4 <filename>.dal <filename>.mol

Details about options available when running the program, and how the input files are structured can be found here.

From the terminal LSDalton can be run as:

lsdalton -N 4 <filename>.dal <filename>.mol

Details about options available when running the program, and how the input files are structured can be found here.