aalexmmaldonado/reptar: v0.0.3 ...

• Main Author: Maldonado, Alex
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2022
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.7384564; https://zenodo.org/record/7384564

Added Ability to remove data with the File object. Option ( missing_is_none ) to return None from File.get() if the key does not exist. Saver with sampling. with_md5_update option for putting data in reptar files. File.copy() method to help copying data between groups. driverOPT and psi4_opt worker. reptar-write-xyz script for writing xyz files from command line. driverENERGY for just energy calculations. psi4_energy worker. Saver class for long calculations. Parse final electronic energies from ORCA. Support for CREST conformer and rotamer searches. Support for Atomic Simulation Environment (ASE) trajectories. Determine structure indices with respect to structure provenance specifications. Simple structural descriptors. Quick documentation for sampler. Example script for GDML npz files. Writer for standard XYZ files with optional comments. Writer for extended XYZ files used in the Gaussian approximation potentials (GAP) code. Documentation for writers. Method to store arrays in ASE and schnetpack databases. ...