Dalton Project¶
Operating System:
Shell:
Editor:
Package Manager:
Programming Language:
Database:
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.
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