asaplib.cli package¶
Submodules¶
asaplib.cli.cmd_asap module¶
Module containing the top level asap command
asaplib.cli.cmd_cli_options module¶
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asaplib.cli.cmd_cli_options.
atomic_to_global_desc_options
(f)[source]¶ Create common options for global descriptors constructed based on atomic fingerprints
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asaplib.cli.cmd_cli_options.
color_setup_options
(f)[source]¶ Create common options for handing color scales
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asaplib.cli.cmd_cli_options.
d_reduce_options
(f)[source]¶ Create common options for dimensionality reduction
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asaplib.cli.cmd_cli_options.
desc_options
(f)[source]¶ Create common options for computing descriptors
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asaplib.cli.cmd_cli_options.
dm_input_options
(f)[source]¶ common options for reading a design matrices, used for map, fit, kde, clustering, etc.
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asaplib.cli.cmd_cli_options.
file_input_format_options
(f)[source]¶ Create common options for I/O files
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asaplib.cli.cmd_cli_options.
fit_setup_options
(f)[source]¶ Create common options for making 2D maps of the data set
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asaplib.cli.cmd_cli_options.
kernel_options
(f)[source]¶ Create common options for compute kernel functions
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asaplib.cli.cmd_cli_options.
km_input_options
(f)[source]¶ common options for reading a kernel matrices, can be used for map, fit, kde, clustering, etc.
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asaplib.cli.cmd_cli_options.
map_io_options
(f)[source]¶ Create common options for making 2D maps of the data set
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asaplib.cli.cmd_cli_options.
map_setup_options
(f)[source]¶ Create common options for making 2D maps of the data set
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asaplib.cli.cmd_cli_options.
output_setup_options
(f)[source]¶ Create common options for output results from clustering/KDE analysis
asaplib.cli.func_asap module¶
functions used in cmd_asap.py
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asaplib.cli.func_asap.
cluster_process
(asapxyz, trainer, design_matrix, cluster_options)[source]¶ handle clustering operations
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asaplib.cli.func_asap.
figure_style_setups
(prefix, colorlabel, colorscale, colormap, style, aspect_ratio, adjusttext)[source]¶
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asaplib.cli.func_asap.
kde_process
(asapxyz, density_model, proj, kde_options)[source]¶ handle kernel density estimation operations
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asaplib.cli.func_asap.
load_in_file
(in_file)[source]¶ Here goes the routine to compute the descriptors according to the state file(s)
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asaplib.cli.func_asap.
map_plot
(fig_spec, proj, proj_atomic, plotcolor, plotcolor_atomic, labels, annotate, axes)[source]¶ Make plots
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asaplib.cli.func_asap.
map_process
(obj, reduce_dict, axes, map_name)[source]¶ process the dimensionality reduction command
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asaplib.cli.func_asap.
map_save
(foutput, outmode, asapxyz, proj, proj_atomic, map_name, species_name)[source]¶ Save the low-D projections
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asaplib.cli.func_asap.
output_desc
(asapxyz, desc_spec, prefix, peratom=False, N_processes=8)[source]¶ Compute and save the descriptors
Module contents¶
Command-line interface sub-package