v0.5 `.djrepo` files seem incomplete?

[mbercx]

While adding support for the v0.5 PBE pseudos to aiida-pseudo, I noticed that the .djrepo files for the new pseudos in v0.5 seem incomplete (e.g. http://www.pseudo-dojo.org/pseudos/nc-sr-05_pbe_standard_djrepo.tgz). For example:

Ba.djrepo

``` { "basename": "Ba-sp.psp8", "ecuts": [ 21.0, 23.0, 25.0, 27.0, 29.0, 31.0, 33.0, 35.0, 37.0, 39.0, 41.0, 49.0, 51.0 ], "md5": "7658a2694ebe9008fe2b3c8e9ef16c8e", "ppgen_hints": { "high": { "ecut": 31.0, "pawecutdg": 31.0 }, "low": { "ecut": 28.0, "pawecutdg": 28.0 }, "normal": { "ecut": 29.0, "pawecutdg": 29.0 } }, "pseudo_type": "NC", "symbol": "Ba", "version": "1.0", "xc": { "@class": "XcFunc", "@module": "pymatgen.core.xcfunc", "c": { "@class": "LibxcFunc", "@module": "pymatgen.core.libxcfunc", "name": "GGA_C_PBE" }, "x": { "@class": "LibxcFunc", "@module": "pymatgen.core.libxcfunc", "name": "GGA_X_PBE" } } } ```

Specifically, I'm missing the following keys:

• md5_upf/md5_psml: we use this md5 to double check that the metadata corresponds to the correct pseudo file.
• hints: am I correct that the hints didn't change versus v0.4.1?

Would it be possible to update the .djrepo files to include this information? Also happy to have a crack at this, but I might need a bit of guidance. ^^

[mbercx]

Thanks for providing the md5 keys! For the hints, @sponce24 noted that the ppgen_hints are a good fallback until the "true" hints are generated, so that's what I'm using in aiida-pseudo now.