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55 lines
2 KiB
Markdown
55 lines
2 KiB
Markdown
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NWChem Version 7.2.2 Release Notes
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==================================
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NWChem is now available on Github at
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https://github.com/nwchemgit/nwchem
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User Manual available from the NWChem website
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https://nwchemgit.github.io
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NWChem 7.2.2 is released as open-source under the ECL 2.0 license.
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NWChem 7.2.2 will be released with the latest Global Arrays Toolkit (v5.8.2).
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The 7.2.2 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
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The change log below is relative to the 7.2.0 code base.
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NEW FUNCTIONALITY
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-----
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N/A
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BUG FIXES/ENHANCEMENTS
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-----
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* header of the output file prints version 7.2.2
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* various fixes for big endian architectures (e.g.: sparc64, s390x)
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* compilation fixes for 64-bit architectures other than x86_64 and aarch64
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* fix compilation for Cray compilers
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* fixes for macOS Xcode 15
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* fixes for Intel OneAPI 2023 releases
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* memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
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GITHUB ISSUES ADDRESSED
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----
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* [pyqa3: Segmentation fault on Python 3.12](https://github.com/nwchemgit/nwchem/issues/892)
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* [Shifter Image Parallelization Issues](https://github.com/nwchemgit/nwchem/issues/775)
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* [Custom dielectric constant is ignored in COSMO calculations](https://github.com/nwchemgit/nwchem/issues/776)
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* [NMR hyperfine coupling when wavefunction is closed-shell](https://github.com/nwchemgit/nwchem/issues/788)
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* [Triplet CDSpectrum calculations failing](https://github.com/nwchemgit/nwchem/issues/796)
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* [7.2.0 fails computing gradients of bare ECPs](https://github.com/nwchemgit/nwchem/issues/801)
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* [SegV when USE_INTERNALBLAS=1 for version 7.2.0](https://github.com/nwchemgit/nwchem/issues/804)
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* [Undefined symbol "ycnrm2"](https://github.com/nwchemgit/nwchem/issues/817)
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* [Wrong symmetry assignments in TDDFT](https://github.com/nwchemgit/nwchem/issues/828)
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* [GW might lead to incorrect results when symmetry is on](https://github.com/nwchemgit/nwchem/issues/829)
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* [ch5n_nbo QA test fails](https://github.com/nwchemgit/nwchem/issues/864)
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