From 28da9cc2853a4eac0ae3ae889aca625974584100 Mon Sep 17 00:00:00 2001 From: zshao Date: Wed, 12 Dec 2018 10:13:19 +0800 Subject: [PATCH 1/2] Update docstring --- catplot/ep_components/ep_lines.py | 44 +++++++++++++++---------------- 1 file changed, 21 insertions(+), 23 deletions(-) diff --git a/catplot/ep_components/ep_lines.py b/catplot/ep_components/ep_lines.py index 43cc008..a47d975 100644 --- a/catplot/ep_components/ep_lines.py +++ b/catplot/ep_components/ep_lines.py @@ -86,38 +86,36 @@ def export(self, filename): class ElementaryLine(EPLine): """ Energy profile line for an elementary reaction. - Parameters: - ----------- - energies: tuple or list, - energies for states of a elementary reaction. + :param energies: energies for states of a elementary reaction + :type energies: tuple or list - n: int, optional - the point number in each state, default is 100. + :param n: the point number in each state, default is 100. + :type n: int - hline_length: float, optioanl - the length of the horizontal line for the IS and FS. + :param hline_leng: the length of the horizontal line for the IS and FS + :type hline_length: float - peak_width: float, optional - the width of the peak in energy profile, default is 1.0. + :param the width of the peak in energy profile, default is 1.0. + :type peak_width: float - interp_method: str, optional - the type of interpolation algorithm("spline", "quadratic") - default is "spline". + :param interp_method: the type of interpolation algorithm, possible value: + "spline", "quadratic", default is "spline". + :type interp_method: str - rxn_equation: str, optional - elementary reaction equation, default is None. + :param rxn_equation: elementary reaction equation, default is None. + :type rxn_equation: str - line_width: float, optional - line width, default is 3. + :param line_width: line width, default is 3. + :type line_width: float - color: str, optional, - color code of the line, default is #000000 (black). + :param color: color code of the line, default is #000000 (black). + :type color: str - shadow_color: str, optional - color code of the shadow lines, default is #595959. + :param shadow_color: color code of the shadow lines, default is #595959. + :type shadow_color: str - shadow_depth: int, optional - shadow depth of the line, default is 0, no shadow. + :param shadow_depth: shadow depth of the line, default is 0, no shadow. + :type shadow_depth: int """ # Descriptors. From 408c1b7c6110f3f5be1542434f374a690dd680f6 Mon Sep 17 00:00:00 2001 From: zshao Date: Wed, 12 Dec 2018 10:35:36 +0800 Subject: [PATCH 2/2] Add code structure --- README.rst | 51 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) diff --git a/README.rst b/README.rst index 5cfe490..0d061c5 100644 --- a/README.rst +++ b/README.rst @@ -91,6 +91,57 @@ Result: .. image:: https://github.com/PytLab/catplot/blob/master/pic/grid_3d.png +Code Structure +-------------- + +:: + + ├── LICENSE # License file + ├── MANIFEST.in # Define the list of files to include in the distribution + ├── README.rst # This file + ├── catplot # Main catplot pacakge + │   ├── __init__.py + │   ├── canvas.py # 2D & 3D base canvas + │   ├── chem_parser.py # Chemical expression parser + │   ├── descriptors.py # Python descriptors + │   ├── ep_components # Energy profile components + │   │   ├── __init__.py + │   │   ├── ep_canvas.py # Energy profile canvas + │   │   ├── ep_chain.py # Energy profile chain + │   │   ├── ep_lines.py # Energy profiles line + │   ├── grid_components # Grid plotting components + │   │   ├── __init__.py + │   │   ├── edges.py # Edge in grid graph + │   │   ├── grid_canvas.py # Grid canvas + │   │   ├── nodes.py # Node in grid graph + │   │   ├── planes.py # Plane in 3D canvas + │   │   ├── supercell.py # Supercell in a grid + │   ├── interpolate.py # Interpolation algorithms implementation + ├── examples # Jupyter Notebook examples + │   ├── energy_profile_examples + │   ├── grid_2d_examples + │   └── grid_3d_examples + ├── pic + ├── requirements.txt # Python dependencies + ├── scripts # Plotting script + │   └── multiplot + ├── setup.cfg + ├── setup.py # Python setup script + └── tests # Unit test + ├── arrow_2d_test.py + ├── catplot_test.py + ├── edge_2d_test.py + ├── edge_3d_test.py + ├── elementary_line_test.py + ├── ep_canvas_test.py + ├── ep_chain_test.py + ├── grid_2d_canvas_test.py + ├── grid_3d_canvas_test.py + ├── node_2d_test.py + ├── node_3d_test.py + ├── plane_3d_test.py + ├── supercell_2d_test.py + ├── supercell_3d_test.py Important update log --------------------