This release adds a number of new changes to the code: Major changes Remove pickling support Add variable conditions for clustering Add new neighbor method which finds N nearest neighbors Add centrosymmetry parameter with two algorithms Add Common Neighbor Analysis and adaptive CNA Minor changes traj process: poscar with selective dynamics can be read in add write poscar method split trajectory will automatically remove incomplete snapshots Add misc module which has methods to compare atomic environments system remove stale indicator functions restructure system code and clean up atom remove access functions and implement read_write restructure atom code and clean up faster chi params method documentation updates remove access func...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
This release introduces a number of changes listed below- add entropy parameters including simple a...
This release contains further updates to the code including the ability to calculate solid atoms bas...
The main changes in this release are described below- Fixes periodic boundary condition bug removed...
This result incorporates cell lists in both brute force and adaptive neighbor methods which leads to...
Python library written in C++ for calculation of local atomic structural environmen
custom_rounder function added complement function added sparse_matrix attribute added sparse_normal...
New features remap_atoms method helps in removing ghost atoms and remapping atoms to the system box...
Relative Classifier Information (RCI) added #82 Discriminator Power (DP) added #104 Youden's Index...
Bug fixes Fix bug in a-CNA where lesser number of atoms were correctly identified. Fix bug in c-CNA...
This release includes two major features - Addition of calculation for Short range order parameter ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
This version introduces support for loading ASE Atoms object as an input source for pyscal System. A...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
This release introduces a number of changes listed below- add entropy parameters including simple a...
This release contains further updates to the code including the ability to calculate solid atoms bas...
The main changes in this release are described below- Fixes periodic boundary condition bug removed...
This result incorporates cell lists in both brute force and adaptive neighbor methods which leads to...
Python library written in C++ for calculation of local atomic structural environmen
custom_rounder function added complement function added sparse_matrix attribute added sparse_normal...
New features remap_atoms method helps in removing ghost atoms and remapping atoms to the system box...
Relative Classifier Information (RCI) added #82 Discriminator Power (DP) added #104 Youden's Index...
Bug fixes Fix bug in a-CNA where lesser number of atoms were correctly identified. Fix bug in c-CNA...
This release includes two major features - Addition of calculation for Short range order parameter ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
This version introduces support for loading ASE Atoms object as an input source for pyscal System. A...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...