mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 14:35:21 -04:00
723 release notes [ci skip]
This commit is contained in:
parent
0ef9fee3b5
commit
e662485b59
1 changed files with 45 additions and 0 deletions
45
release.notes.7.2.3.md
Normal file
45
release.notes.7.2.3.md
Normal file
|
|
@ -0,0 +1,45 @@
|
|||
NWChem Version 7.2.3 Release Notes
|
||||
==================================
|
||||
|
||||
NWChem is now available on Github at
|
||||
https://github.com/nwchemgit/nwchem
|
||||
|
||||
User Manual available from the NWChem website
|
||||
https://nwchemgit.github.io
|
||||
|
||||
NWChem 7.2.3 is released as open-source under the ECL 2.0 license.
|
||||
|
||||
NWChem 7.2.3 will be released with the latest Global Arrays Toolkit (v5.8.2).
|
||||
|
||||
The 7.2.3 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
|
||||
|
||||
The change log below is relative to the 7.2.2 code base.
|
||||
|
||||
NEW FUNCTIONALITY
|
||||
-----
|
||||
|
||||
N/A
|
||||
|
||||
BUG FIXES/ENHANCEMENTS
|
||||
-----
|
||||
|
||||
* added code to deal with elements up to Z=120
|
||||
* added IMOM (Initial Maximum Overlap Method)
|
||||
* reworked makefile structure to compile with GNU make 4.4
|
||||
* fixes for Python interfaces
|
||||
* avoid need of USE_MPI for make clean
|
||||
* compiler updates
|
||||
* bug fix for VEM in TDDFT
|
||||
* updates for IBO and Pipek-Mezey localization
|
||||
|
||||
|
||||
GITHUB ISSUES ADDRESSED
|
||||
----
|
||||
* [Cosmo generates NaN when lineq=1](https://github.com/nwchemgit/nwchem/issues/990)
|
||||
* [dft-3d URL update](https://github.com/nwchemgit/nwchem/issues/962)
|
||||
* [x2c incompatible with cd fitting ](https://github.com/nwchemgit/nwchem/issues/931)
|
||||
* [wrong memory setup with floating point input ](https://github.com/nwchemgit/nwchem/issues/930)
|
||||
* [modelpotential input not processing bq elements](https://github.com/nwchemgit/nwchem/issues/926)
|
||||
* [memory printout cannot handle large memory sizes](https://github.com/nwchemgit/nwchem/issues/838)
|
||||
* [O(10^3) global arrays are created from the property code](https://github.com/nwchemgit/nwchem/issues/831)
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue