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configurations missing from enumeration output
The enumeration output file seems to be missing some configurations that were generated from a larger supercell and then added to the project in primitive form. For example, with these input settings I get volume 8 configurations but none of them are in the output file:
{
"confignames": [ "SCEL2_2_1_1_0_1_1/0" ],
"fill" : {
"scelnames": [ "SCEL16_4_2_2_0_2_2", "SCEL54_6_3_3_0_3_3", "SCEL128_8_4_4_0_4_4" ]
},
"cluster_specs":
{
"method": "periodic_max_length",
"params":
{
"orbit_branch_specs":
{
"1": {"max_length": 0},
"2": {"max_length": 14}
}
}
},
"primitive_only": true,
"output_configurations": true,
"skip_non_primitive": false,
"skip_non_canonical": false,
"output_configurations_options":
{
"path": "enum.out",
"properties": [ "site_frac", "comp", "comp_n", "is_primitive" ],
"json" : true
}
}
Thanks for the note. I think it is only including the configurations generated originally by the method and not the primitive configurations generated at the time of inserting them into the database. I agree it would be good to include those also.