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https://github.com/triqs/dft_tools
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Replace pytriqs with python.
There are still some more occurances of pytriqs. Is on my list to be checked.
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@ -27,15 +27,3 @@ x optic does not write a case.pmat file
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Make sure that you set line 6 to "ON" and put a "1" to the following line.
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The "1" is undocumented in Wien2k, but needed to have `case.pmat` written.
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However, we are working on reading directly the `case.mommat2` file.
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No module named pytriqs.*** error when running a script
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-------------------------------------------------------
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Make sure that have properly build, tested and installed TRIQS and DFTTools
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using, make, make test and make install. Additionally, you should always
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use pytriqs to call your scripts, e.g. pytriqs yourscript.py
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Why is my calculation not working?
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----------------------------------
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Are you running in the right shell?
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@ -67,7 +67,7 @@ def main():
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This function should not be called directly but via a bash script
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'plovasp' invoking the main function as follows:
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pytriqs -m applications.dft.converters.plovasp.converter $@
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python -m applications.dft.converters.plovasp.converter $@
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"""
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narg = len(sys.argv)
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if narg < 2:
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@ -1,4 +1,4 @@
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#!/bin/bash
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@CMAKE_INSTALL_PREFIX@/bin/pytriqs -m triqs_dft_tools.converters.plovasp.converter $@
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python -m triqs_dft_tools.converters.plovasp.converter $@
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@ -81,7 +81,6 @@ echo " Script name: $DMFT_SCRIPT"
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rm -f vasp.lock
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stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
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PYTRIQS=@CMAKE_INSTALL_PREFIX@/bin/pytriqs
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$MPIRUN_CMD -np $NPROC $PYTRIQS -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1
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$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1
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