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: prisms-center/CASMpython#7