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Build ppconvert executable when configured #2904

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Feb 12, 2021
Merged

Build ppconvert executable when configured #2904

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e49c117
Build ppconvert exec if BUILD_PPCONVERT set
prckent Feb 11, 2021
f821993
Doc update
prckent Feb 11, 2021
348e64e
Update CMakeLists.txt
ye-luo Feb 11, 2021
cd9a93c
Merge branch 'develop' into buildppc
ye-luo Feb 12, 2021
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6 changes: 3 additions & 3 deletions docs/additional_tools.rst
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Expand Up @@ -772,9 +772,9 @@ wavefunctions suitable for qmcpack calculations with spin-orbit coupling.
ppconvert
~~~~~~~~~

``ppconvert`` is a utility to convert PPs between different commonly used formats.
It is a stand-alone C++ executable that is not built by default but that is accessible via adding
``-DBUILD_PPCONVERT=1`` to CMake and then typing ``make ppconvert``.
``ppconvert`` is a utility to convert PPs between different commonly used formats. As with all operations on pseudopotentials, great care should be exercised when using this tool.
It is a stand-alone executable that is not built by default but that is accessible via adding
``-DBUILD_PPCONVERT=1`` to CMake.
Currently it converts CASINO, FHI, UPF (generated by OPIUM), BFD, and GAMESS formats to several other formats
including XML (QMCPACK) and UPF (QE). See all the formats via ``ppconvert -h``.
For output formats requiring Kleinman-Bylander projectors, the atom will be solved with DFT
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3 changes: 2 additions & 1 deletion src/QMCTools/ppconvert/src/CMakeLists.txt
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@@ -1,4 +1,5 @@
add_executable(ppconvert EXCLUDE_FROM_ALL "")
#add_executable(ppconvert EXCLUDE_FROM_ALL "") # Requires "make ppconvert" to generate executable
add_executable(ppconvert) # Build ppconvert with standard make invocation

add_subdirectory(common)

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