Compile scripts need to be fixed & pymatgen version

[adenchfi]

Hi,

I'm coming back to try ComDMFT & compiling from source from the master branch.
-- The Makefiles are a bit out of whack however. I needed to change the Makefiles in ComCTQMC because labels like cxx_lmpi were hardcoded, rather than inheriting from the master makefile.
-- I'm not sure if it's syntax changes or what, but at least the flapwmbpy_ini.py script isn't working. For example running the flapwmbpt_ini.py on Na.cif still yields the same error in the other issue I opened years ago. The sp.kpath yields None.

Will open more issues as I try using the code, these are just the ones I found as I've spent an hour getting it installed.

[adenchfi]

Ah, another issue:
-- Running rspflapw.exe on the /dft/ example with the .ini file already generated (I had to rename comdmft.ini to ini), I get:
mellow@pop-os:~/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft$ ./rspflapw.exe
'method':'dft',
--------------------------^^^^^^
ERROR: reading beyond the end of the line

The same thing happens for the /tutorials/dft/NiO/ example. The llscript in that directory refers to comdmft.py, but running that yields the same python error with the crystal structure:

Traceback (most recent call last): File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft/../../bin/comdmft.py", line 3801, in <module> run_flapwmbpt(control) File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/2021School_tutorials_input/dft/../../bin/comdmft.py", line 3527, in run_flapwmbpt flapwmbpt_ini.main() File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/bin/flapwmbpt_ini.py", line 1741, in main xtalstr = fm.crystalstructure(str_in) File "/home/mellow/sys76_laptop/grad_school/Research/ElPh_DMFT/comsuite/ComDMFT/bin/flapwmbpt_input/crystalstructure.py", line 109, in __init__ for labellist in sp.kpath["path"]: TypeError: 'NoneType' object is not subscriptable

[sandimas]

pymatgen changed their nomenclature. I fixed this issue by replacing line 104 of bin/flapwmbpt_input/crystalstructure.py with

    sp = mg.symmetry.bandstructure.HighSymmKpath(self.str, path_type='setyawan_curtarolo')