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configurations missing from enumeration output

Open xivh opened this issue 1 year ago • 1 comments

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
  }
}

xivh avatar Sep 25 '23 22:09 xivh

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.

bpuchala avatar Sep 26 '23 13:09 bpuchala