mirror of https://github.com/abinit/abipy.git
33 lines
1.3 KiB
ReStructuredText
33 lines
1.3 KiB
ReStructuredText
TODO List
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=========
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#. Fix problem with circular dependency due to abiopen
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Rationalize the treatment of the Abinit files and
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the extensions associated to them.
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#. Rationalize the different readers defined in pymatgen and abipy.
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Try to integrate some method of abipy.core.Structure in pymatgen.core.Structure.
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See the hack used in iotools.__init__.py
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#. Make sure that the k-sampling description reported in the WFK file is equivalent
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to the one reported in the WFK file so that the two files can be used for plotting band structures
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and other types of post-processing
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#. ecut is not reported in the GSR file. Similar problem for the k-sampling (see SIGRES.nc)
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#. Move unit conversion to NetcdfReader e.g reader.read_value(varname, unit=None)
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#. Write new unit tests for Xcrysden and the other visualizers (move these tools to pymatgen?)
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#. Rewrite user profile from scratch. Look at matplotlib rc.
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#. Add the fermi level to the DEN file (netcdf and fortran version) so that the NSCF run can read
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it and can report this value in the final band structure.
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#. Use different and cleaner rules for file extensions in ABINIT. Why _DEN12 and _1WF13 instead
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of the simpler syntax 12_1DEN, 13_1WF in which the extension is preserved?
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#. split long lines in the abinit input (e.g. typat 1 1 1 2 --> typat 3*1 2)
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#. Better support for PBS
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