Пример #1
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 def test_plot_periodic_heatmap(self):
     random_data = {'Te': 0.11083818874391202, 'Au': 0.7575629917425387,
                    'Th': 1.2475885304040335, 'Ni': -2.0354391922547705}
     plt = periodic_table_heatmap(random_data, cmap="plasma")
     plt = periodic_table_heatmap(random_data)
     plt = periodic_table_heatmap(random_data, max_row=7)
     plt = periodic_table_heatmap(random_data, max_row=10)
Пример #2
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 def test_plot_periodic_heatmap(self):
     random_data = {'Te': 0.11083818874391202, 'Au': 0.7575629917425387,
                    'Th': 1.2475885304040335, 'Ni': -2.0354391922547705}
     plt = periodic_table_heatmap(random_data, cmap="plasma")
     plt = periodic_table_heatmap(random_data)
     plt = periodic_table_heatmap(random_data, max_row=7)
     plt = periodic_table_heatmap(random_data, max_row=10)
Пример #3
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 def test_plot_periodic_heatmap(self):
     random_data = {'Te': 0.11083818874391202, 'Au': 0.7575629917425387,
                    'Th': 1.2475885304040335, 'Ni': -2.0354391922547705}
     plt = periodic_table_heatmap(random_data, cmap="plasma")
     plt = periodic_table_heatmap(random_data)
     plt = periodic_table_heatmap(random_data, max_row=7)
     plt = periodic_table_heatmap(random_data, max_row=10)
     plt = periodic_table_heatmap(random_data, cbar_label_size=18)
     plt = periodic_table_heatmap(random_data, cmap_range=[0, 1])
     plt = periodic_table_heatmap(random_data, cbar_label='Hello World')
     plt = periodic_table_heatmap(random_data, blank_color='white')
     plt = periodic_table_heatmap(random_data, value_format='%.4f')
Пример #4
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 def test_plot_periodic_heatmap(self):
     random_data = {
         "Te": 0.11083818874391202,
         "Au": 0.7575629917425387,
         "Th": 1.2475885304040335,
         "Ni": -2.0354391922547705,
     }
     plt = periodic_table_heatmap(random_data, cmap="plasma")
     plt = periodic_table_heatmap(random_data)
     plt = periodic_table_heatmap(random_data, max_row=7)
     plt = periodic_table_heatmap(random_data, max_row=10)
     plt = periodic_table_heatmap(random_data, cbar_label_size=18)
     plt = periodic_table_heatmap(random_data, cmap_range=[0, 1])
     plt = periodic_table_heatmap(random_data, cbar_label="Hello World")
     plt = periodic_table_heatmap(random_data, blank_color="white")
     plt = periodic_table_heatmap(random_data, value_format="%.4f")
Пример #5
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entry_configs = list()
for config in tolerances:
    diff = get_diff_dict(scan_gs_dict, gga_gs_dict, config['ltol'], config['stol'], config['angle_tol'], config['allow_subset'])
    entry_configs.append(diff)

energy_configs = dict()
# for diff in entry_configs:
#     d = dict()
#     for elem in diff.keys():
#         d[elem] = diff[elem][0].energy - diff[elem][1].energy
#     energy_configs.append(d)
diff = entry_configs[-1]
for elem in diff.keys():
    energy_configs[elem] = diff[elem][0].energy - diff[elem][1].energy

periodic_table_heatmap(energy_configs, show_plot=True, cmap='Spectral')


# blank_color='white', cbar_label=str(config[-1]),
# diffs = list()

# diff0 = get_diff_list(scan_gs_dict, gga_gs_dict)
# diff1 = get_diff_list(scan_gs_dict, gga_gs_dict, ltol=0.4)
# diff2 = get_diff_list(scan_gs_dict, gga_gs_dict, stol=0.6)
# diff3 = get_diff_list(scan_gs_dict, gga_gs_dict, angle_tol=10)
# diff4 = get_diff_list(scan_gs_dict, gga_gs_dict, ltol=0.4, angle_tol=10)
# diff5 = get_diff_list(scan_gs_dict, gga_gs_dict, ltol=0.4, stol=0.6)
# diff6 = get_diff_list(scan_gs_dict, gga_gs_dict, stol=0.6, angle_tol=10)
# diff7 = get_diff_list(scan_gs_dict, gga_gs_dict, ltol=0.4, stol=0.6, angle_tol=10)
# diff8 = get_diff_list(scan_gs_dict, gga_gs_dict, ltol=0.4, stol=0.6, angle_tol=10, allow_subset=True)