2019-10-03 11:39:08 -07:00
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NWChem Version 7.0.0 Release Notes
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NWChem is now available on Github at
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https://github.com/nwchemgit/nwchem
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New User Manual wiki pages at
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https://github.com/nwchemgit/nwchem/wiki
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NWChem 7.0.0 is released as open-source under the ECL 2.0 license.
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NWChem 7.0.0 will be released with the latest Global Arrays Toolkit (v5.7).
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NEW FUNCTIONALITY
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2019-10-24 14:23:43 -07:00
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- Improved and automated Simint Interface.
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2020-07-02 09:13:28 -07:00
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The environment variable USE_SIMINT triggers the download and compilation of the
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2019-10-24 14:23:43 -07:00
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Simint library
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2019-10-10 14:54:09 -07:00
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- DUCC Quantum computing
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2019-10-03 11:54:00 -07:00
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- MetaGGA XC functionals for PSPW
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2019-10-10 14:54:09 -07:00
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2019-10-18 15:11:42 -07:00
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- SCAN, rSCANR, regSCAN, NCAP, revM06 and revM06L XC functionals for LCAO DFT
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2019-10-10 14:54:09 -07:00
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2019-10-18 15:11:42 -07:00
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- Python 3 interface
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2019-10-10 14:54:09 -07:00
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2019-10-03 11:54:00 -07:00
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- OpenMP GPU offload (work in progress)
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2019-10-03 11:39:08 -07:00
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2019-10-24 14:23:43 -07:00
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- New library built from basis set files downloaded from the basissetexchange.org website.
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Can be used by setting NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/
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2020-02-25 16:48:16 -08:00
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- Build of OpenBLAS and Scalapack libraries when the enviroment variables
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2019-10-24 14:23:43 -07:00
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BUILD_OPENBLAS and BUILD_SCALAPACK are defined.
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2020-02-25 16:48:16 -08:00
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- Added support for i-PI communication over UNIX sockets
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- Added complex absorbing potentials (CAPs) to the real-time TDDFT code
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2019-10-24 14:23:43 -07:00
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2019-10-03 11:39:08 -07:00
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BUG FIXES/ENHANCEMENTS
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2019-10-10 14:54:09 -07:00
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2019-10-03 11:54:00 -07:00
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- Improved Python installation options. No env. variables need.
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Only PYTHONVERSION might be supplied.
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Requirement: python and python-config (or v3 variants) in PATH
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- improved QA suite
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- port to latest GNU compilers (9 and 10)
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2019-10-03 11:39:08 -07:00
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2020-02-25 17:02:22 -08:00
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- port to latest xlf compiler version (16.1.1)
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2019-10-10 14:54:09 -07:00
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- port to Flang compiler (aarch64 and x86_64)
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2019-10-28 15:37:17 -07:00
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- SCS-MP2 optimization can now be performed when the following input directive is present
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set mp2:scf .true.
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2020-02-25 16:48:16 -08:00
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- QA test h2o2-response-uhf-damping no longer terminates with memory error
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- removed dependencies on csh/tcsh
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2020-02-25 17:02:22 -08:00
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- bug fixes for Molden interface
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- improvements to getmem.nwchem script
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- port to Score-P (Performance Measurement Infrastructure)
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- setting of env. variable LAPACK_LIB is now required
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2020-02-25 16:48:16 -08:00
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2020-02-25 17:02:22 -08:00
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- bug fix for DFT analytic hessian with ECPs
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