CASM Update issue: invalid coordiante mode: Direct

[sjtuzhanglei]

Dear CASM developers,

The Direct mode is not supported?

casm update -- Read: Settings -- { "force" : false, "mapping" : { "cost_tol" : 0.000010000000, "fix_lattice" : false, "fix_volume" : false, "ideal" : false, "k_best" : 1, "lattice_weight" : 0.500000000000, "max_va_frac" : 0.500000000000, "max_vol_change" : 0.300000000000, "min_va_frac" : 0.000000000000, "primitive_only" : false, "robust" : false, "strict" : false } }

Updating data records for SCEL1_1_1_1_0_0_0/0 ERROR: Error parsing SimpleStructure from JSON object. One or more tags were improperly specified: ERROR: Invalid coordinate_mode: Direct . Options are: {'Fractional' (default), 'Cartesian', 'Integral'}

[sjtuzhanglei]

Maybe a better question is where the source code that writes the properties.calc.json file?

I need to modify it a little bit.

[xivh]

That's strange, I have direct in my properties.calc.json. Do you know which file it failed to read?

I modified reading properties.calc.json in #321. The file is SimpleStructureIO.cc.

[sjtuzhanglei]

It is because the Direct is followed with \n as "coordinate_mode: Direct\n", which causes the error.

[xivh]

How did you generate the file?

[sjtuzhanglei]

I think the properties.calc.json is generated automatically by the casm update.

[xivh]

It could be a bug in casm-calc. You could try calling casm-calc --report or vasp.relax.report on that config and see what it does. I edited vasp.relax.report here: https://github.com/prisms-center/CASMpython/pull/7