Reiher Research Group, ETH Zurich

There is a newer version of the record available.

Published June 23, 2022 | Version 1.0.0
Software Open

qcscine/database: Release 1.0.0

Creators

  • 1. Laboratory of Physical Chemistry, ETH Zurich

Description

Initial features:

  • Connection manager for MongoDB servers
  • Definition of specialized classes for data objects that encode chemical reaction networks
  • All functionalities present in C++ and Python3 bindings

Initial classes:

  • Structure
  • Compound (aggregate of Structures)
  • ElementaryStep
  • Reaction (aggregate of ElementarySteps)
  • Property (Data class attached to Structures)
    • BoolProperty (bool/bool)
    • NumberProperty (double/float)
    • StringProperty (string/str)
    • VectorProperty (Eigen::VectorXd/numpy.ndarray)
    • DenseMatrixProperty (Eigen::MatrixXd/numpy.ndarray)
    • SparseMatrixProperty (Eigen::SparseMatrix/scipy.sparse.csr_matrix)
  • Calculation

Initial collections:

  • structures
  • compounds
  • elementary_steps
  • reactions
  • properties
  • calculations

Files

qcscine/database-1.0.0.zip

Files (180.8 kB)

Name Size Download all
md5:3b9c68c4c8e27d056e43de42617fbdb2
180.8 kB Preview Download

Additional details

Related works

Is supplement to
https://github.com/qcscine/database/tree/1.0.0 (URL)