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mirror of https://github.com/triqs/dft_tools synced 2024-06-22 21:22:23 +02:00

Replace pytriqs with python.

There are still some more occurances of pytriqs.
        Is on my list to be checked.
This commit is contained in:
Manuel 2018-07-02 19:16:50 -04:00
parent e187958774
commit ad3a23196a
4 changed files with 3 additions and 16 deletions

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@ -27,15 +27,3 @@ x optic does not write a case.pmat file
Make sure that you set line 6 to "ON" and put a "1" to the following line.
The "1" is undocumented in Wien2k, but needed to have `case.pmat` written.
However, we are working on reading directly the `case.mommat2` file.
No module named pytriqs.*** error when running a script
-------------------------------------------------------
Make sure that have properly build, tested and installed TRIQS and DFTTools
using, make, make test and make install. Additionally, you should always
use pytriqs to call your scripts, e.g. pytriqs yourscript.py
Why is my calculation not working?
----------------------------------
Are you running in the right shell?

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@ -67,7 +67,7 @@ def main():
This function should not be called directly but via a bash script
'plovasp' invoking the main function as follows:
pytriqs -m applications.dft.converters.plovasp.converter $@
python -m applications.dft.converters.plovasp.converter $@
"""
narg = len(sys.argv)
if narg < 2:

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@ -1,4 +1,4 @@
#!/bin/bash
@CMAKE_INSTALL_PREFIX@/bin/pytriqs -m triqs_dft_tools.converters.plovasp.converter $@
python -m triqs_dft_tools.converters.plovasp.converter $@

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@ -81,7 +81,6 @@ echo " Script name: $DMFT_SCRIPT"
rm -f vasp.lock
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &
PYTRIQS=@CMAKE_INSTALL_PREFIX@/bin/pytriqs
$MPIRUN_CMD -np $NPROC $PYTRIQS -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1
$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $DMFT_SCRIPT 'plo.cfg' || kill %1