Skip to content

Commit

Permalink
Add display options.
Browse files Browse the repository at this point in the history
  • Loading branch information
@shyuep
shyuep committed Nov 25, 2024
1 parent 9c9ad27 commit efc08ca
Showing 1 changed file with 85 additions and 90 deletions.
175 changes: 85 additions & 90 deletions src/matpes/ui.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -100,12 +100,8 @@ def update_sliders(functional):
@callback(
[
Output("ptheatmap", "figure"),
Output("coh_energy_hist", "figure"),
Output("form_energy_hist", "figure"),
Output("natoms_hist", "figure"),
Output("nelements_hist", "figure"),
Output("data-table", "columns"),
Output("data-table", "data"),
Output("stats-div", "children"),
Output("data-div", "children"),
],
[
Input("functional", "value"),
Expand All @@ -115,7 +111,7 @@ def update_sliders(functional):
Input("max_coh_e_filter", "value"),
Input("min_form_e_filter", "value"),
Input("max_form_e_filter", "value"),
# Input("display_options", "value"),
Input("display_options", "value"),
],
)
def display_data(
Expand All @@ -126,7 +122,7 @@ def display_data(
max_coh_e_filter,
min_form_e_filter,
max_form_e_filter,
# display_options,
display_options,
):
"""
Update graphs and data tables based on user-provided filters and criteria.
Expand All @@ -143,70 +139,79 @@ def display_data(
max_coh_e_filter (float): Maximum cohesive energy per atom to include in the dataset.
min_form_e_filter (float): Minimum formation energy per atom to include in the dataset.
max_form_e_filter (float): Maximum formation energy per atom to include in the dataset.
display_options (list of str): A list of display options.
Returns:
tuple:
- heatmap_figure (plotly.graph_objects.Figure): A heatmap of element counts, displayed in log scale.
- cohesive_energy_histogram (plotly.graph_objects.Figure): A histogram of cohesive energy per atom.
- formation_energy_histogram (plotly.graph_objects.Figure): A histogram of formation energy per atom.
- natoms_histogram (plotly.graph_objects.Figure): A histogram of the number of atoms per entry.
- nelements_histogram (plotly.graph_objects.Figure): A histogram of the number of elements per entry.
- table_columns (list of dict): Column specifications for the data table.
- table_data (list of dict): Tabular data formatted as a list of dictionaries.
- histograms of formation energies, cohesive energies, natoms, nlements.
- data table.
"""
df = get_data(
functional, el_filter, chemsys_filter, min_coh_e_filter, max_coh_e_filter, min_form_e_filter, max_form_e_filter
)
element_counts = collections.Counter(itertools.chain(*df["elements"]))
heatmap_figure = pt_heatmap(element_counts, label="Count", log=True)
output = [pt_heatmap(element_counts, label="Count", log=True)]
table_df = df.drop("elements", axis=1)
output = [heatmap_figure]
# display_options = display_options or []
# print(display_options)
# # if "Show Histograms" in display_options:
# # print("here")
output.extend(
[
px.histogram(
df,
x="cohesive_energy_per_atom",
labels={"cohesive_energy_per_atom": "Cohesive Energy per Atom (eV/atom)"},
nbins=100,
),
px.histogram(
df,
x="formation_energy_per_atom",
labels={"formation_energy_per_atom": "Formation Energy per Atom (eV/atom)"},
nbins=100,
),
px.histogram(df, x="natoms"),
px.histogram(df, x="nelements"),
]
)
# else:
# output.extend([None, None, None, None])
# if "Show Table" in display_options:
output.extend(
[
[
{
"name": i,
"id": i,
"type": "numeric",
"format": Format(precision=4, scheme=Scheme.fixed),
}
if i in ["energy", "cohesive_energy_per_atom", "formation_energy_per_atom"]
else {
"name": i,
"id": i,
}
for i in table_df.columns
],
table_df.to_dict("records"),
]
)
# else:
# output.extend([None, None])
if display_options and "Show Histograms" in display_options:
output.append(
dbc.Row(
[
dbc.Col(
dcc.Graph(
id="coh_energy_hist",
figure=px.histogram(
df,
x="cohesive_energy_per_atom",
labels={"cohesive_energy_per_atom": "Cohesive Energy per Atom (eV/atom)"},
nbins=100,
),
),
width=6,
),
dbc.Col(
dcc.Graph(
id="form_energy_hist",
figure=px.histogram(
df,
x="formation_energy_per_atom",
labels={"formation_energy_per_atom": "Formation Energy per Atom (eV/atom)"},
nbins=100,
),
),
width=6,
),
dbc.Col(dcc.Graph(id="natoms_hist", figure=px.histogram(df, x="natoms")), width=6),
dbc.Col(dcc.Graph(id="nelements_hist", figure=px.histogram(df, x="nelements")), width=6),
]
)
)
else:
output.append("")
if display_options and "Show Table" in display_options:
output.append(
DataTable(
page_size=25,
id="data-table",
columns=[
{
"name": i,
"id": i,
"type": "numeric",
"format": Format(precision=4, scheme=Scheme.fixed),
}
if i in ["energy", "cohesive_energy_per_atom", "formation_energy_per_atom"]
else {
"name": i,
"id": i,
}
for i in table_df.columns
],
data=table_df.to_dict("records"),
)
)
else:
output.append("")
return output


Expand Down Expand Up @@ -414,21 +419,21 @@ def main():
),
]
),
# dbc.Row(
# [
# html.Div("Options:"),
# ],
# ),
# dbc.Row(
# [
# dbc.Col(
# [
# dcc.Checklist(options=["Show Histograms", "Show Table"], id="display_options"),
# ],
# width=1,
# ),
# ]
# ),
dbc.Row(
[
html.Div("Options (note: enabling these will slow rendering)"),
],
),
dbc.Row(
[
dbc.Col(
[
dcc.Checklist(options=["Show Histograms", "Show Table"], id="display_options"),
],
width=4,
),
]
),
dbc.Row(
[
html.Div("Download:"),
Expand Down Expand Up @@ -480,19 +485,9 @@ def main():
width=12,
)
),
dbc.Row(
[
dbc.Col(dcc.Graph(id="coh_energy_hist"), width=6),
dbc.Col(dcc.Graph(id="form_energy_hist"), width=6),
]
),
dbc.Row(
[
dbc.Col(dcc.Graph(id="natoms_hist"), width=6),
dbc.Col(dcc.Graph(id="nelements_hist"), width=6),
]
),
dbc.Row([DataTable(page_size=25, id="data-table")]),
html.Div(id="stats-div"),
html.Div(id="data-div"),
# dbc.Row([DataTable(page_size=25, id="data-table")]),
]
)

Expand Down

0 comments on commit efc08ca

Please sign in to comment.