Basis-set-exchange

Latest version: v0.10

Safety actively analyzes 683322 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 4 of 5

0.6.7

--------------------
* Performance improvements
* Remove erroneous printing
* Fix bug in bsedebug converter

0.6.6

--------------------
* Adds MIDIX/MIDI! from Truhlar et al
* BSE version, and v1 with Li from thompson2001a
* Adds ANO-VT and FANO basis sets of Claudino and Bartlett
* Added citations for the BSE project
* Added cfour and bsedebug outputs
* Sorting and unintuitive output from make_general is fixed

0.6.5

--------------------
* Major internal data reorganization
* Will affect you if you use JSON basis set format
* Adds more metadata (aliases, flags) for future use
* Testing is cleaned up a bit
* Added more basis set
* Rest of v0 for 6-311G family
* Rest of v1 for 6-31G family
* Friendlier error messages
* Enforce python3 when installing via pip
* Also adds better error message when trying to run with python2

0.6.4

--------------------
* New basis sets from BSE
* IGLO-II and IGLO-III
* ANO-RCC (and updated version from OpenMolcas)
* UGBS
* Rest of Jorge family
* Papajak/Truhlar 'calendar' basis sets
* v0 of Ahlrichs def2
* v0 of Jensen (including (aug)-pc and (aug)-pcS)
* Reorganizes dunning data files
* (aug)-cc-pV(X+d)Z now applies to all elements defined by (aug)-cc-pVXZ
* Adds Molpro output converter

0.6.3

--------------------
* Removes duplicate and unused data
* Duplicate data def2-SVPD-RIFIT
* Unused data in CRENBL, 3-21G, 6-21G, 6-31G
* Adds tests for the above
* Better handling of pruning basis sets
* Bundles include all versions
* Added dftxfit and dftcfit roles
* Add dgauss basis sets from BSE

0.6.2

--------------------
* Adds functions for detecting if notes exist
* Description of pople basis sets corrected
* Move notes for STO and pople from old BSE

Page 4 of 5

© 2024 Safety CLI Cybersecurity Inc. All Rights Reserved.