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Releasing 1.4.1
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shankar1729 committed Feb 28, 2018
1 parent 046b501 commit 1f8d5c4
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2 changes: 1 addition & 1 deletion jdftx/CMakeLists.txt
Expand Up @@ -10,7 +10,7 @@ set(CPACK_PACKAGE_DESCRIPTION "The playground for joint density functional theor
set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Toolkit for rapid development of density-functional methods")
set(CPACK_PACKAGE_VERSION_MAJOR "1")
set(CPACK_PACKAGE_VERSION_MINOR "4")
set(CPACK_PACKAGE_VERSION_PATCH "0")
set(CPACK_PACKAGE_VERSION_PATCH "1")
set(VERSION_STRING "${CPACK_PACKAGE_VERSION_MAJOR}.${CPACK_PACKAGE_VERSION_MINOR}.${CPACK_PACKAGE_VERSION_PATCH}")

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10 changes: 7 additions & 3 deletions jdftx/doc/ChangeLog.dox
@@ -1,8 +1,8 @@
/** \page ChangeLog Change log

## Development version on git
## 1.4.1 - 2018-02-28 ([Site archive](http://jdftx.org/1.4.1))

+ Added newer versions of PBE and LDA GBRV pseudopotentials where evailable, and added PBEsol GBRV pseudopotentials for all elements
+ Added newer versions of PBE and LDA GBRV pseudopotentials where available, and added PBEsol GBRV pseudopotentials for all elements

+ Added links pointing to the latest version of each GBRV and SG15 pseudopotential (eg. GBRV/$ID_pbe.uspp and SG15/$ID_ONCV_PBE.upf)

Expand All @@ -12,7 +12,11 @@
- New syntax for [wannier-center](CommandWannierCenter.html) specification, with atomic orbitals selected by atom index rather than position
- Option spinMode in command [wannier](CommandWannier.html) to optionally select %Wannier function generation for specific spin channels
- Improved start-up time and memory requirement with ultrasoft pseudopotentials by transforming projections along with wavefunctions
- Clear error messages rather than stack trace for linearly-dependent trial orbitals
- Meaningful error messages rather than stack trace for linearly-dependent trial orbitals

+ Added t2g and eg orbital-set projection options to DOS

+ Added option to restrict fluid cavity with a z-directed slab, controlled by command \ref CommandPcmParams

+ Added normalization of atomic orbitals on radial grid to fix DFT+U for bad pseudopotentials (not a problem for GBRV, but previously an issue for some SG15 pseudopotentials)

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