SherrillGroup/paper-figure-tools

Code to auotmatically generate thread tables

paper-figure-tools

Code to generate figures and tables for publication, including thread diagrams and LaTeX tables including such thread diagrams.

Installation

1. clone this repo git clone https://github.com/SherrillGroup/paper-figure-tools.git
2. Install locally in developer mode pip install -e paper-figure-tools

Usage

Thread tables

import cdsg_plot

cdsg_plot.qcdb_plot.flat(
    data,
    color='blue',
    view=False,
    title=f"{i}_total_error",
    xlimit=20.0,
)
merge_dats = [
    {
        "show": "a",
        "db": "HSG",
        "sys": "1",
        "data": [0.3508, 0.1234, 0.0364, 0.0731, 0.0388],
    },
    {
        "show": "b",
        "db": "HSG",
        "sys": "3",
        "data": [0.2036, -0.0736, -0.1650, -0.1380, -0.1806],
    },
    {
        "show": "c",
        "db": "S22",
        "sys": "14",
        "data": [None, -3.2144, None, None, None],
    },
    {
        "show": "d",
        "db": "S22",
        "sys": "15",
        "data": [-1.5090, -2.5263, -2.9452, -2.8633, -3.1059],
    },
    {
        "show": "e",
        "db": "S22",
        "sys": "22",
        "data": [0.3046, -0.2632, -0.5070, -0.4925, -0.6359],
    },
]

threads(
    merge_dats,
    labels=["d", "t", "dt", "q", "tq"],
    color="sapt",
    title="MP2-CPa[]z",
    mae=[0.25, 0.5, 0.5, 0.3, 1.0],
    mape=[20.1, 25, 15, 5.5, 3.6],
)

Gallery

cdsg_plot

aka (C. David Sherrill Group Plotting Tools)

• "grey bars" plots for matplotlib

  • Defined in src/cdsg_plot/qcdb_plot.py .
  • Demo in src/cdsg_plot/grey_bars.py .
  • 

• "ternary" plots for matplotlib and plotly

  • Defined for plotly in src/cdsg_plot/ternary.py](src/cdsg_plot/ternary.py) .
  • Defined for matplotlib in ternary function in src/cdsg_plot/qcdb_plot.py .
  • Demo of both in src/cdsg_plot/ternary.py .
  • 
  • 

• "threads" plots for matplotlib and plotly

  • Defined for plotly in src/cdsg_plot/threads.py](src/cdsg_plot/threads.py) .
  • Defined for matplotlib in threads function in src/cdsg_plot/qcdb_plot.py .
  • Demo of both in src/cdsg_plot/threads.py .
  • 
  • 

• next

• Violin plots with error statistics

  • Defined in ./src/cdsg_plot/error_statistics.py
  • Demo
  • 

import cdsg_plot
import pandas as pd
import numpy as np

df = pd.DataFrame(
    {
        "MP2": 5 * np.random.randn(1000) + 0.5,
        "HF": 5 * np.random.randn(1000) - 0.5,
        "MP2.5": 5 * np.random.randn(1000) + 0.5,
    }
)
# Only specify columns you want to plot
vals = {
    "MP2 label": "MP2",
    "HF label": "HF",
}
cdsg_plot.error_statistics.violin_plot(df, vals, ylim=[-20, 35], output_filename="example.png")

• Heatmap
  • Defined in ./src/cdsg_plot/heatmap.py
  • Demo
  •