Commit 6bb5d617 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Reduced the size of the band structure data a bit.

parent d9dc0b07
Pipeline #76561 passed with stages
in 46 minutes and 33 seconds
......@@ -17,6 +17,7 @@ The encyclopedia API of the nomad@FAIRDI APIs.
"""
import re
import math
import numpy as np
from flask_restplus import Resource, abort, fields, marshal
from flask import request
......@@ -974,11 +975,11 @@ idealized_structure_result = api.model("idealized_structure_result", {
"atom_positions": fields.List(fields.List(fields.Float)),
"lattice_vectors": fields.List(fields.List(fields.Float)),
"lattice_vectors_primitive": fields.List(fields.List(fields.Float)),
"lattice_parameters": fields.Nested(lattice_parameters),
"lattice_parameters": fields.Nested(lattice_parameters, skip_none=True),
"periodicity": fields.List(fields.Boolean),
"number_of_atoms": fields.Integer,
"cell_volume": fields.Float,
"wyckoff_sets": fields.List(fields.Nested(wyckoff_set_result)),
"wyckoff_sets": fields.List(fields.Nested(wyckoff_set_result, skip_none=True)),
})
calculation_property_map = {
......@@ -1173,6 +1174,23 @@ class EncCalculationResource(Resource):
value["dos_values"] = value["dos_values_normalized"]
del value["dos_values_normalized"]
# Pre-calculate k-path length to be used as x-coordinate in
# plots. If the VBM and CBM information is needed later, it
# can be added as indices along the path. The exact
# k-points and occupations are removed to save band width.
if key == "electronic_band_structure":
segments = value["section_k_band_segment"]
k_path_length = 0
for segment in segments:
k_points = np.array(segment["band_k_points"])
segment_length = np.linalg.norm(k_points[-1, :] - k_points[0, :])
k_path_distances = k_path_length + np.linalg.norm(k_points - k_points[0, :], axis=1)
k_path_length += segment_length
segment["k_path_distances"] = k_path_distances.tolist()
del segment["band_k_points"]
if "band_occupations" in segment:
del segment["band_occupations"]
result[key] = value
# Add results from ES
......
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