mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
68 lines
1.9 KiB
Text
68 lines
1.9 KiB
Text
NWChem Version 7.0.0 Release Notes
|
|
|
|
NWChem is now available on Github at
|
|
https://github.com/nwchemgit/nwchem
|
|
|
|
New User Manual wiki pages at
|
|
https://github.com/nwchemgit/nwchem/wiki
|
|
|
|
NWChem 7.0.0 is released as open-source under the ECL 2.0 license.
|
|
|
|
NWChem 7.0.0 will be released with the latest Global Arrays Toolkit (v5.7).
|
|
|
|
NEW FUNCTIONALITY
|
|
|
|
- Improved and automated Simint Interface.
|
|
The environment variable USE_SIMINT triggers the download and compilation of the
|
|
Simint library
|
|
|
|
- DUCC Quantum computing
|
|
|
|
- MetaGGA XC functionals for PSPW
|
|
|
|
- SCAN, rSCANR, regSCAN, NCAP, revM06 and revM06L XC functionals for LCAO DFT
|
|
|
|
- Python 3 interface
|
|
|
|
- OpenMP GPU offload (work in progress)
|
|
|
|
- New library built from basis set files downloaded from the basissetexchange.org website.
|
|
Can be used by setting NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/
|
|
|
|
- Build of OpenBLAS and Scalapack libraries when the enviroment variables
|
|
BUILD_OPENBLAS and BUILD_SCALAPACK are defined.
|
|
|
|
- Added support for i-PI communication over UNIX sockets
|
|
|
|
- Added complex absorbing potentials (CAPs) to the real-time TDDFT code
|
|
|
|
BUG FIXES/ENHANCEMENTS
|
|
|
|
- Improved Python installation options. No env. variables need.
|
|
Only PYTHONVERSION might be supplied.
|
|
Requirement: python and python-config (or v3 variants) in PATH
|
|
|
|
- improved QA suite
|
|
|
|
- port to latest GNU compilers (9 and 10)
|
|
|
|
- port to latest xlf compiler version (16.1.1)
|
|
|
|
- port to Flang compiler (aarch64 and x86_64)
|
|
|
|
- SCS-MP2 optimization can now be performed when the following input directive is present
|
|
set mp2:scf .true.
|
|
|
|
- QA test h2o2-response-uhf-damping no longer terminates with memory error
|
|
|
|
- removed dependencies on csh/tcsh
|
|
|
|
- bug fixes for Molden interface
|
|
|
|
- improvements to getmem.nwchem script
|
|
|
|
- port to Score-P (Performance Measurement Infrastructure)
|
|
|
|
- setting of env. variable LAPACK_LIB is now required
|
|
|
|
- bug fix for DFT analytic hessian with ECPs
|