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graci

General Reference Configuration Interaction package

https://github.com/schuurman-group/graci

Science Score: 44.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
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    DOI references
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    Academic publication links
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    Academic email domains
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    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.0%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

General Reference Configuration Interaction package

Basic Info
  • Host: GitHub
  • Owner: schuurman-group
  • License: lgpl-2.1
  • Language: Fortran
  • Default Branch: main
  • Size: 3.33 MB
Statistics
  • Stars: 14
  • Watchers: 2
  • Forks: 0
  • Open Issues: 1
  • Releases: 4
Created almost 5 years ago · Last pushed 7 months ago
Metadata Files
Readme License Citation

README.md

graci

General Reference Configuration Interaction package

Python dependencies

GRaCI has a fair few Python dependencies. These may most easily be handled by using the provided graci.yml Anaconda environment file. Running

conda env create -f graci.yml

will create an Anaconda environment named 'graci' in which GRaCI may be run

Note, however, that this environment does not include the PySCF dependency, which must be installed separately

Build and use

In the following, $TOPDIR will refer to the path to the top graci directory

Other dependencies

CMake v3.2 or higher

PySCF

Recomendations

Compile using Intel ifort and MKL for optimal performance

Note that both are now freely available through the Intel OneAPI suite

Build

(1) cd $TOPDIR/graci/dep

(2) export FC=fname (fname \in {ifort, gfortran})

(3) ./install_all

Environment variables

A small number of environment variables need to be set/appended before graci can be executed.

In bash, this would take the form:

export GRACI=$TOPDIR

export PATH=$PATH:$GRACI/bin

export PYTHONPATH=$GRACI

export LDLIBRARYPATH=$LDLIBRARYPATH:$GRACI/graci/dep/lib

Running graci

After setting the above environment variables, simply use the command

graci file.inp

to run a graci calculation, where file.inp is a graci input file

Owner

  • Name: Schuurman Group
  • Login: schuurman-group
  • Kind: organization
  • Email: Michael.Schuurman@nrc-cnrc.gc.ca

Repositories written and maintained by the Schuurman group

Citation (citation.cff) 

cff-version: 1.2.0
message: "Standard citation for the GRaCI package: General Reference Configuration Interaction"
authors:
- family-names: "Neville"
  given-names: "Simon"
  orcid: "https://orcid.org/0000-0001-8134-1883"
- family-names: "Schuurman"
  given-names: "Michael"
  orcid: "https://orcid.org/0000-0002-0922-9034"
title: "GRaCI: General Reference Configuration Interaction"
version: 0.1
date-released: 2021-10-01
url: "https://github.com/schuurman-group/graci.git"

GitHub Events

Total
  • Release event: 1
  • Watch event: 3
  • Delete event: 1
  • Push event: 9
  • Pull request event: 3
  • Create event: 2
Last Year
  • Release event: 1
  • Watch event: 3
  • Delete event: 1
  • Push event: 9
  • Pull request event: 3
  • Create event: 2