bandplot 0.1.0__tar.gz → 0.1.1__tar.gz

bandplot-0.1.1/PKG-INFO

@@ -0,0 +1,41 @@
+Metadata-Version: 2.1
+Name: bandplot
+Version: 0.1.1
+Summary: bandplot: band structure plot from vaspkit result.
+Home-page: https://github.com/lkccrr/bandplot
+Author: kan
+Author-email: luokan@hrbeu.edu.cn
+License: MIT
+Description: .. image:: https://img.shields.io/pypi/v/pbandplot.svg
+           :target: https://pypi.org/project/pbandplot/
+        
+        .. image:: https://img.shields.io/pypi/pyversions/pbandplot.svg
+           :target: https://pypi.org/project/pbandplot/
+        
+        pbandplot
+        =========
+        
+        pbandplot: Plot the phonon band structure plot from phonopy result.
+        
+        * To execute ``pbandplot -h`` for the parameters to use.
+        * Example::
+        
+            pbandplot -i band.dat -o pband.png -l g m k g -d projected_dos.dat
+            pbandplot -b 23 100 -l g m k g -y -2 110
+        
+        
+Keywords: VASP band structure plot
+Platform: Unix
+Platform: Windows
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3 :: Only
+Classifier: Programming Language :: Python :: 3.6
+Classifier: Programming Language :: Python :: 3.7
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Requires-Python: >=3.6
+Description-Content-Type: text/x-rst

bandplot-0.1.1/README.rst

@@ -0,0 +1,17 @@
+.. image:: https://img.shields.io/pypi/v/pbandplot.svg
+   :target: https://pypi.org/project/pbandplot/
+
+.. image:: https://img.shields.io/pypi/pyversions/pbandplot.svg
+   :target: https://pypi.org/project/pbandplot/
+
+pbandplot
+=========
+
+pbandplot: Plot the phonon band structure plot from phonopy result.
+
+* To execute ``pbandplot -h`` for the parameters to use.
+* Example::
+
+    pbandplot -i band.dat -o pband.png -l g m k g -d projected_dos.dat
+    pbandplot -b 23 100 -l g m k g -y -2 110
+

{bandplot-0.1.0 → bandplot-0.1.1}/bandplot/__init__.py

@@ -1 +1,4 @@
 from bandplot.wrapper import main
+
+__version__ = "0.1.1"
+

bandplot-0.1.1/bandplot/plots.py

@@ -0,0 +1,267 @@
+import matplotlib.pyplot as plt
+
+def Noneispin(EXPORT, figsize, vertical, arr, bands, ticks, labels, linestyle, legend, location, color):
+    plt.figure(figsize=figsize)
+    if len(color) == 0:
+        color = ['r']
+
+    plt.plot(arr, bands.T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    plt.tick_params(axis='y', which='minor', color='gray')
+
+    plt.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            plt.axvline(i, linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+
+    plt.xticks(ticks,labels)
+    plt.legend(legend, frameon=False, prop={'size':'medium'}, loc=location)
+    plt.xlim(arr[0], arr[-1])
+    plt.ylim(vertical)
+    plt.ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def Ispin(EXPORT, figsize, vertical, arr, bands, ticks, labels, linestyle, legend, location, color):
+    plt.figure(figsize=figsize)
+    if len(color) < 2:
+        color = ['r', 'k']
+
+    if len(linestyle) < 2:
+        linestyle = ['-', '-.']
+
+    p_up = plt.plot(arr, bands[0].T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    p_do = plt.plot(arr, bands[1].T, color=color[1], linewidth=0.8, linestyle=linestyle[1])
+    plt.legend([p_up[0], p_do[0]], ['up', 'down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left', loc=location, title=legend[0], title_fontproperties={'size':'medium'})
+    plt.tick_params(axis='y', which='minor', color='gray')
+    plt.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            plt.axvline(i, linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+
+    plt.xlim(arr[0], arr[-1])
+    plt.ylim(vertical)
+    plt.xticks(ticks,labels)
+    plt.ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def Dispin(EXPORT, figsize, vertical, arr, bands, ticks, labels, linestyle, legend, location, color):
+    fig, (ax1, ax2) = plt.subplots(1, 2, figsize=figsize)
+    fig.subplots_adjust(wspace=0.0)
+    if len(color) < 2:
+        color = ['r', 'k']
+
+    if len(linestyle) < 2:
+        linestyle = ['-', '-.']
+
+    ax1.plot(arr, bands[0].T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    ax2.plot(arr, bands[1].T, color=color[1], linewidth=0.8, linestyle=linestyle[1])
+    ax1.legend(['up'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left', loc=location, title=legend[0], title_fontproperties={'size':'medium'})
+    ax2.legend(['down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left', loc=location)
+    ax1.tick_params(axis='y', which='minor', color='gray')
+    ax2.tick_params(axis='y', which='minor', color='gray')
+
+    ax1.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.set_yticklabels([])
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            ax1.axvline(i, linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+            ax2.axvline(i, linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+
+    ax1.set_xlim(arr[0], arr[-1])
+    ax1.set_ylim(vertical)
+    ax2.set_xlim(arr[0], arr[-1])
+    ax2.set_ylim(vertical)
+    ax1.set_xticks(ticks,labels[:-1]+[''])
+    ax2.set_xticks(ticks,labels)
+    ax1.set_ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def NoneispinWd(EXPORT, figsize, vertical, horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, location, color):
+    fig, (ax1, ax2) = plt.subplots(1, 2, width_ratios=[1-width_ratios, width_ratios], figsize=figsize)
+    fig.subplots_adjust(wspace=0.0)
+    if len(color) == 0:
+        color = ['r']
+
+    ax1.plot(arr, bands.T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    num = len(index_f)
+    if num + 1 > len(color):
+        color = color + [''] * (num + 1 - len(color))
+
+    if num + 1 > len(linestyle):
+        linestyle = linestyle + ['-'] * (num + 1 - len(linestyle))
+
+    for i in range(num):
+        if color[i+1]:
+            ax2.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+1], color=color[i+1])
+        else:
+            ax2.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+1])
+
+    ax1.legend(legend, frameon=False, prop={'size':'small'}, loc=location)
+    ax1.tick_params(axis='y', which='minor', color='gray')
+    ax2.minorticks_on()
+    ax2.tick_params(axis='both', which='minor', color='gray')
+    ax2.set_yticklabels([])
+    ax2.legend(elements, frameon=False, prop={'size':'small'}, alignment='left', loc=location, title="Density of states", title_fontproperties={'size':'small'})
+    ax1.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.axvline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            ax1.axvline(i,linewidth=0.5,linestyle=(0, (3, 2, 1, 2, 1, 2)),c='gray')
+
+    ax1.set_xlim(arr[0], arr[-1])
+    ax1.set_ylim(vertical)
+    ax2.set_xlim(horizontal)
+    ax2.set_ylim(vertical)
+    ax1.set_xticks(ticks,labels)
+    ax2.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
+    ax1.set_ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def IspinWd(EXPORT, figsize, vertical, horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, location, color):
+    fig, (ax1, ax2) = plt.subplots(1, 2, width_ratios=[1-width_ratios, width_ratios], figsize=figsize)
+    fig.subplots_adjust(wspace=0.0)
+    if len(color) < 2:
+        color = ['r', 'k']
+
+    if len(linestyle) < 2:
+        linestyle = ['-', '-.']
+
+    p_up = ax1.plot(arr, bands[0].T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    p_do = ax1.plot(arr, bands[1].T, color=color[1], linewidth=0.8, linestyle=linestyle[1])
+    ax1.legend([p_up[0], p_do[0]], ['up', 'down'], frameon=False, prop={'style':'italic', 'size':'small'}, alignment='left', loc=location, title=legend[0], title_fontproperties={'size':'small'})
+    num = len(index_f)
+    if num + 2 > len(color):
+        color = color + [''] * (num + 2 - len(color))
+
+    if num + 2 > len(linestyle):
+        linestyle = linestyle + ['-'] * (num + 2 - len(linestyle))
+
+    for i in range(num):
+        if color[i+2]:
+            ax2.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+2], color=color[i+2])
+        else:
+            ax2.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+2])
+
+    ax1.tick_params(axis='y', which='minor', color='gray')
+    ax2.minorticks_on()
+    ax2.tick_params(axis='both', which='minor', color='gray')
+    ax2.axvline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.set_yticklabels([])
+    ax2.legend(elements, frameon=False, prop={'size':'small'}, alignment='left', loc=location, title="Density of states", title_fontproperties={'size':'small'})
+    ax1.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            ax1.axvline(i,linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+
+    ax1.set_xlim(arr[0], arr[-1])
+    ax1.set_ylim(vertical)
+    ax2.set_xlim(horizontal)
+    ax2.set_ylim(vertical)
+    ax1.set_xticks(ticks,labels)
+    ax2.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
+    ax1.set_ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def DispinWd(EXPORT, figsize, vertical, horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, location, color):
+    fig, (ax1, ax2, ax3) = plt.subplots(1, 3, width_ratios=[0.5*(1-width_ratios), 0.5*(1-width_ratios), width_ratios], figsize=figsize)
+    fig.subplots_adjust(wspace=0.0)
+    if len(color) < 2:
+        color = ['r', 'k']
+
+    if len(linestyle) < 2:
+        linestyle = ['-', '-.']
+
+    ax1.plot(arr, bands[0].T, color=color[0], linewidth=0.8, linestyle=linestyle[0])
+    ax2.plot(arr, bands[1].T, color=color[1], linewidth=0.8, linestyle=linestyle[1])
+    ax1.legend(['up'], frameon=False, prop={'style':'italic', 'size':'small'}, alignment='left', loc=location, title=legend[0], title_fontproperties={'size':'small'})
+    ax2.legend(['down'], frameon=False, prop={'style':'italic', 'size':'small'}, alignment='left', loc=location)
+    ax1.tick_params(axis='y', which='minor', color='gray')
+    ax2.tick_params(axis='y', which='minor', color='gray')
+    ax3.minorticks_on()
+    ax3.tick_params(axis='both', which='minor', color='gray')
+    num = len(index_f)
+    if num + 2 > len(color):
+        color = color + [''] * (num + 2 - len(color))
+
+    if num + 2 > len(linestyle):
+        linestyle = linestyle + ['-'] * (num + 2 - len(linestyle))
+
+    for i in range(num):
+        if color[i+2]:
+            ax3.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+2], color=color[i+2])
+        else:
+            ax3.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i+2])
+
+    ax3.axvline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.set_yticklabels([])
+    ax3.set_yticklabels([])
+    ax3.legend(elements, frameon=False, prop={'size':'small'}, alignment='left', loc=location, title="Density of states", title_fontproperties={'size':'small'})
+
+    ax1.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax2.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    ax3.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    if len(ticks) > 2:
+        ticks[0],ticks[-1] = arr[0],arr[-1]
+        for i in ticks[1:-1]:
+            ax1.axvline(i,linewidth=0.5,linestyle=(0, (3, 2, 1, 2, 1, 2)),c='gray')
+            ax2.axvline(i,linewidth=0.5,linestyle=(0, (3, 2, 1, 2, 1, 2)),c='gray')
+
+    ax1.set_xlim(arr[0], arr[-1])
+    ax1.set_ylim(vertical)
+    ax2.set_xlim(arr[0], arr[-1])
+    ax2.set_ylim(vertical)
+    ax3.set_xlim(horizontal)
+    ax3.set_ylim(vertical)
+    ax1.set_xticks(ticks,labels[:-1]+[''])
+    ax2.set_xticks(ticks,labels)
+    ax3.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
+    ax1.set_ylabel('Energy (eV)')
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
+
+def pdosfiles(EXPORT, figsize, vertical, horizontal, darr, dele, index_f, elements, linestyle, legend, location, exchange, color):
+    plt.figure(figsize=figsize)
+    plt.minorticks_on()
+    plt.tick_params(axis='both', which='minor', color='gray')
+    num = len(index_f)
+    if num > len(color):
+        color = color + [''] * (num - len(color))
+
+    if num > len(linestyle):
+        linestyle = linestyle + ['-'] * (num - len(linestyle))
+
+    if exchange:
+        for i in range(num):
+            if color[i]:
+                plt.plot(darr[index_f[i][0]], dele[index_f[i][0]].T[index_f[i][1]], linewidth=0.8, linestyle=linestyle[i], color=color[i])
+            else:
+                plt.plot(darr[index_f[i][0]], dele[index_f[i][0]].T[index_f[i][1]], linewidth=0.8, linestyle=linestyle[i])
+
+        plt.tick_params(axis='y', labelsize='medium', labelcolor='dimgray')
+        plt.xlim(vertical)
+        plt.ylim(horizontal)
+        plt.xlabel('Energy (eV)')
+        plt.ylabel('Density of states, electrons/eV')
+    else:
+        for i in range(num):
+            if color[i]:
+                plt.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i], color=color[i])
+            else:
+                plt.plot(dele[index_f[i][0]].T[index_f[i][1]], darr[index_f[i][0]], linewidth=0.8, linestyle=linestyle[i])
+
+        plt.tick_params(axis='x', labelsize='medium', labelcolor='dimgray')
+        plt.ylim(vertical)
+        plt.xlim(horizontal)
+        plt.ylabel('Energy (eV)')
+        plt.xlabel('Density of states, electrons/eV')
+
+    plt.axvline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    plt.axhline(linewidth=0.5, linestyle=(0, (3, 2, 1, 2, 1, 2)), c='gray')
+    plt.legend(elements, frameon=False, prop={'size':'medium'}, loc=location, title=legend[0], title_fontproperties={'size':'medium'})
+    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')

{bandplot-0.1.0 → bandplot-0.1.1}/bandplot/readdata.py

@@ -1,4 +1,5 @@
 import numpy as np
+import re, glob
 
 def klabels(KLABELS):
     with open(KLABELS, "r") as main_file:
@@ -17,10 +18,17 @@ def klabels(KLABELS):
 
     return ticks, labels
 
+def s_dosfile(DOS):
+    dosfiles = []
+    for i in DOS:
+        dosfiles = dosfiles + glob.glob(i)
+
+    return dosfiles
+
 def dos(DOS):
     ARR = []
     ELE = []
-    elements = []
+    s_elements = []
     for pdos in DOS:
         with open(pdos, "r") as main_file:
             lines = main_file.readlines()
@@ -36,9 +44,68 @@ def dos(DOS):
 
         ARR.append(np.array(arr))
         ELE.append(np.array(ele).reshape(len(arr),-1))
-        elements = elements + [pdos+'-'+i for i in lines[0].split()[1:]]
+        s_elements.append([re.sub('.dat|^[A-Za-z]+_', '', pdos)] + lines[0].split()[1:])
+
+    return ARR, ELE, s_elements
+
+def select(s_elements, partial):
+    partial = [i for i in partial if i.split()]
+    num = len(s_elements)
+    if partial:
+        if partial[0] == 'all':
+            index = []
+            for i in range(num):
+                for j in range(len(s_elements[i])):
+                    if j > 0:
+                        index.append((i,j))
+        else:
+            index = []
+            for str0 in partial:
+                if str0.islower():
+                    str = str0.split(',')
+                    for index_i in range(num):
+                        for i, j in enumerate(s_elements[index_i]):
+                            for s in str:
+                                if j == s and i > 0:
+                                    index.append((index_i, i))
+                else:
+                    str = [i for i in str0.split('-') if i.split()]
+                    if len(str) == 1:
+                        index_i = -1
+                        for i, j in enumerate([k[0] for k in s_elements]):
+                            if j == str[0]:
+                                index_i = i
+                        if index_i >= 0:
+                            for i in range(len(s_elements[index_i])):
+                                if i > 0:
+                                    index.append((index_i,i))
+                    elif len(str) == 2:
+                        index_i = -1
+                        for i, j in enumerate([k[0] for k in s_elements]):
+                            if j == str[0]:
+                                index_i = i
+                        if index_i >= 0:
+                            for i, j in enumerate(s_elements[index_i]):
+                                for s in str[1].split(','):
+                                    if j == s and i > 0:
+                                        index.append((index_i, i))
+    else:
+        index = []
+        for i in range(num):
+            index.append((i, -1))
+
+    labels_elements = []
+    for i in index:
+        labels_elements.append(s_elements[i[0]][0] + '-$' + s_elements[i[0]][i[1]] + '$')
 
-    return ARR, ELE, elements
+    index_f = []
+    for s in index:
+        if s[1] > 0:
+            index_f.append((s[0],s[1]-1))
+        else:
+            index_f.append(s)
+
+    return index_f, labels_elements
 
 def bands(PLOT):
     with open(PLOT, "r") as main_file:
@@ -46,7 +113,7 @@ def bands(PLOT):
 
     str0 = lines[0].split()
     if len(str0) == 2 and str0[1] == "Energy-Level(eV)":
-        nkps = lines[1].split()
+        nkps = re.sub(':', ' ', lines[1]).split()
         m, n = int(nkps[-2]), int(nkps[-1])
         arr = np.zeros(m)
         bands = np.zeros((n,m))
@@ -112,3 +179,13 @@ def bands(PLOT):
     else:
         pass
 
+def symbols(POSCAR):
+    with open(POSCAR, "r") as main_file:
+        lines = main_file.readlines()
+
+    symbol = lines[5].split()
+    factor = [int(i) for i in lines[6].split()]
+
+    return symbol, factor
+
+

bandplot-0.1.1/bandplot/wrapper.py

@@ -0,0 +1,144 @@
+import argparse, os, re
+import matplotlib.pyplot as plt
+from bandplot import plots, readdata
+
+def main():
+    parser = argparse.ArgumentParser(description='Plot the band structure from vaspkit result.',
+                                     epilog='''
+Example:
+bandplot -i band.dat -o pband.png -l g m k g -d PDOS*
+''',
+                                     formatter_class=argparse.RawDescriptionHelpFormatter)
+    parser.add_argument('-v', "--version",    action="version", version="bandplot "+get_version(os.path.join(os.path.dirname(__file__), "__init__.py")))
+    parser.add_argument('-s', "--size",       type=int, nargs=2)
+    parser.add_argument('-b', "--divided",    action='store_true', help="plot the up and down spin in divided subplot")
+    parser.add_argument('-y', "--vertical",   type=float, nargs=2, help="energy (eV) range")
+    parser.add_argument('-g', "--legend",     type=str, nargs=1, help="legend labels")
+    parser.add_argument('-a', "--location",   type=str.lower,      default='best',
+                                                                   choices=['best', 'upper right', 'upper left', 'lower left', 'lower right', 'right', 'center left', 'center right', 'lower center', 'upper center', 'center'],
+                                                                   help="arrange the legend location, default best")
+    parser.add_argument('-k', "--linestyle",  type=str,            nargs='+', default=['-'], help="linestyle: solid; dashed; dashdot; dotted or tuple")
+    parser.add_argument('-c', "--color",      type=str,            nargs='+', default=[],
+                                                                   help="plot colors: b, blue; g, green; r, red; c, cyan; m, magenta; y, yellow; k, black; w, white")
+    parser.add_argument('-i', "--input",      default="BAND.dat", type=str, help="plot figure from .dat file, default BAND.dat")
+    parser.add_argument('-o', "--output",     default="BAND.png", type=str, help="plot figure filename, default BAND.png")
+    parser.add_argument('-K', "--klabels",    default="KLABELS",  type=str)
+    parser.add_argument('-l', "--labels",     type=str.upper, nargs='+', default=[], help='labels for high-symmetry points, such as X S Y K M')
+    parser.add_argument('-d', "--dos",        type=str,   nargs='+', default=[], help="plot DOS from .dat file")
+    parser.add_argument('-x', "--horizontal", type=float, nargs=2, help="Density of states, electrons/eV range")
+    parser.add_argument('-n', "--exchange",   action='store_true', help="exchange the x and y axes of DOS")
+    parser.add_argument('-p', "--partial",    type=str,   nargs='+', default=[], help='the partial DOS to plot, s p d')
+    parser.add_argument('-e', "--elements",   type=str,   nargs='+', default=[], help="PDOS labels")
+    parser.add_argument('-w', "--wratios",    type=float, help='width ratio for DOS subplot')
+    parser.add_argument('-f', "--font",       type=str,   default='STIXGeneral', help="font to use")
+
+    args = parser.parse_args()
+
+    labels = [re.sub("'|‘|’", '′', re.sub('"|“|”', '″', re.sub('^GA[A-Z]+$|^G$', 'Γ', i))) for i in args.labels]
+    elements = [re.sub("'|‘|’", '′', re.sub('"|“|”', '″', i)) for i in args.elements]
+    dosfiles = readdata.s_dosfile(args.dos)
+    linestyle = []
+    for i in args.linestyle:
+        if len(i) > 2 and i[0] == '(' and i[-1] == ')':
+            linestyle.append(eval(i))
+        elif len(i.split('*')) == 2:
+            j = i.split('*')
+            linestyle = linestyle + [j[0]] * int(j[1])
+        else:
+            linestyle.append(i)
+
+    pltname = os.path.split(os.getcwd())[-1]
+    formula = ''
+    if os.path.exists('POSCAR'):
+        symbol, factor = readdata.symbols('POSCAR')
+        for i in range(len(symbol)):
+            if factor[i] > 1:
+                formula = formula + symbol[i] + '$_'+ str(factor[i]) + '$'
+            else:
+                formula = formula + symbol[i]
+
+    legend = args.legend
+    if not legend:
+        if formula:
+            legend = [formula]
+        else:
+            legend = [pltname]
+
+    color = []
+    for i in args.color:
+        j = i.split('*')
+        if len(j) == 2:
+            color = color + [j[0]] * int(j[1])
+        else:
+            color.append(i)
+
+    plt.rcParams['xtick.direction'] = 'in'
+    plt.rcParams['ytick.direction'] = 'in'
+    plt.rcParams['ytick.minor.visible'] = True
+    plt.rcParams['font.family'] = '%s'%args.font
+    plt.rcParams["mathtext.fontset"] = 'cm'
+
+    if os.path.exists(args.input):
+        if not args.vertical:
+            vertical = [-5.0, 5.0]
+        else:
+            vertical = args.vertical
+
+        arr, bands, ispin = readdata.bands(args.input)
+        ticks   = []
+        klabels = []
+        if os.path.exists(args.klabels):
+            ticks, klabels = readdata.klabels(args.klabels)
+
+        if len(labels) == 0:
+            labels=[re.sub('GAMMA|Gamma|G', 'Γ', re.sub('Undefined|Un|[0-9]', '', i)) for i in klabels]
+
+        if len(ticks) > len(labels):
+            labels=labels + [''] * (len(ticks) - len(labels))
+
+        if not dosfiles:
+            if ispin == "Noneispin":
+                plots.Noneispin(args.output, args.size, vertical, arr, bands, ticks, labels, linestyle, legend, args.location, color)
+            elif ispin == "Ispin" and not args.divided:
+                plots.Ispin(args.output, args.size, vertical, arr, bands, ticks, labels, linestyle, legend, args.location, color)
+            elif ispin == "Ispin" and args.divided:
+                plots.Dispin(args.output, args.size, vertical, arr, bands, ticks, labels, linestyle, legend, args.location, color)
+        else:
+            darr, dele, s_elements = readdata.dos(args.dos)
+            index_f, labels_elements = readdata.select(s_elements, args.partial)
+            if not elements:
+                elements = labels_elements
+            if not args.wratios:
+                if not args.divided:
+                    width_ratios = 0.5
+                else:
+                    width_ratios = 0.3
+            else:
+                width_ratios = args.wratios
+
+            if ispin == "Noneispin":
+                plots.NoneispinWd(args.output, args.size, vertical, args.horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, args.location, color)
+            elif ispin == "Ispin" and not args.divided:
+                plots.IspinWd(args.output, args.size, vertical, args.horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, args.location, color)
+            elif ispin == "Ispin" and args.divided:
+                plots.DispinWd(args.output, args.size, vertical, args.horizontal, arr, bands, ticks, labels, darr, dele, index_f, elements, width_ratios, linestyle, legend, args.location, color)
+
+    else:
+        if dosfiles:
+            darr, dele, s_elements = readdata.dos(dosfiles)
+            index_f, labels_elements = readdata.select(s_elements, args.partial)
+            if not elements:
+                elements = labels_elements
+
+            plots.pdosfiles(args.output, args.size, args.vertical, args.horizontal, darr, dele, index_f, elements, linestyle, legend, args.location, args.exchange, color)
+        else:
+            print('No .dat file!')
+
+def get_version(rel_path: str) -> str:
+    with open(rel_path) as fp:
+        lines = fp.readlines()
+    for line in lines:
+        if line.startswith("__version__"):
+            delim = '"' if '"' in line else "'"
+            return line.split(delim)[1]
+    raise RuntimeError("Unable to find version string.")

bandplot-0.1.1/bandplot.egg-info/PKG-INFO

@@ -0,0 +1,41 @@
+Metadata-Version: 2.1
+Name: bandplot
+Version: 0.1.1
+Summary: bandplot: band structure plot from vaspkit result.
+Home-page: https://github.com/lkccrr/bandplot
+Author: kan
+Author-email: luokan@hrbeu.edu.cn
+License: MIT
+Description: .. image:: https://img.shields.io/pypi/v/pbandplot.svg
+           :target: https://pypi.org/project/pbandplot/
+        
+        .. image:: https://img.shields.io/pypi/pyversions/pbandplot.svg
+           :target: https://pypi.org/project/pbandplot/
+        
+        pbandplot
+        =========
+        
+        pbandplot: Plot the phonon band structure plot from phonopy result.
+        
+        * To execute ``pbandplot -h`` for the parameters to use.
+        * Example::
+        
+            pbandplot -i band.dat -o pband.png -l g m k g -d projected_dos.dat
+            pbandplot -b 23 100 -l g m k g -y -2 110
+        
+        
+Keywords: VASP band structure plot
+Platform: Unix
+Platform: Windows
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3 :: Only
+Classifier: Programming Language :: Python :: 3.6
+Classifier: Programming Language :: Python :: 3.7
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Requires-Python: >=3.6
+Description-Content-Type: text/x-rst

{bandplot-0.1.0 → bandplot-0.1.1}/bandplot.egg-info/SOURCES.txt

@@ -1,4 +1,5 @@
 LICENSE.txt
+README.rst
 setup.py
 bandplot/__init__.py
 bandplot/plots.py

{bandplot-0.1.0 → bandplot-0.1.1}/setup.py

@@ -1,24 +1,39 @@
 from setuptools import setup, find_packages
 
+def get_version(rel_path: str) -> str:
+    with open(rel_path) as fp:
+        lines = fp.readlines()
+    for line in lines:
+        if line.startswith("__version__"):
+            delim = '"' if '"' in line else "'"
+            return line.split(delim)[1]
+    raise RuntimeError("Unable to find version string.")
+
 setup(
     name='bandplot',
-    version='0.1.0',
+    version=get_version("bandplot/__init__.py"),
     author='kan',
     author_email='luokan@hrbeu.edu.cn',
     python_requires=">=3.6",
     license='MIT',
     license_files=('LICENSE.txt',),
     platforms=['Unix', 'Windows'],
-    keywords='band structure plot',
+    keywords='VASP band structure plot',
     description='bandplot: band structure plot from vaspkit result.',
+    long_description=open('README.rst').read(),
+    long_description_content_type='text/x-rst',
     url='https://github.com/lkccrr/bandplot',
     classifiers=[
         'License :: OSI Approved :: MIT License',
+        "Programming Language :: Python",
         'Programming Language :: Python :: 3',
+        "Programming Language :: Python :: 3 :: Only",
         'Programming Language :: Python :: 3.6',
         'Programming Language :: Python :: 3.7',
         'Programming Language :: Python :: 3.8',
-        'Programming Language :: Python :: 3.9'
+        'Programming Language :: Python :: 3.9',
+        "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11"
     ],
     install_requires=[
         'numpy>=1.22.0',

bandplot-0.1.0/PKG-INFO

@@ -1,19 +0,0 @@
-Metadata-Version: 1.2
-Name: bandplot
-Version: 0.1.0
-Summary: bandplot: band structure plot from vaspkit result.
-Home-page: https://github.com/lkccrr/bandplot
-Author: kan
-Author-email: luokan@hrbeu.edu.cn
-License: MIT
-Description: UNKNOWN
-Keywords: band structure plot
-Platform: Unix
-Platform: Windows
-Classifier: License :: OSI Approved :: MIT License
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.6
-Classifier: Programming Language :: Python :: 3.7
-Classifier: Programming Language :: Python :: 3.8
-Classifier: Programming Language :: Python :: 3.9
-Requires-Python: >=3.6

bandplot-0.1.0/bandplot/plots.py

@@ -1,184 +0,0 @@
-import matplotlib.pyplot as plt
-
-def Noneispin(arr, bands, ticks, EXPORT, labels, figsize, vertical, legend, color):
-    plt.figure(figsize=figsize)
-    plt.plot(arr,bands.T,color='%s'%color,linewidth=0.8,linestyle='-')
-    plt.tick_params(axis='y', which='minor', color='gray')
-
-    plt.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            plt.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    plt.xticks(ticks,labels)
-    plt.legend(legend, frameon=False, prop={'size':'medium'}, loc='best')
-    plt.xlim(arr[0], arr[-1])
-    plt.ylim(vertical)
-    plt.ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def Ispin(arr, bands, ticks, EXPORT, labels, figsize, vertical, legend, color):
-    plt.figure(figsize=figsize)
-    p_up = plt.plot(arr,bands[0].T,color='%s'%color,linewidth=0.8,linestyle='-')
-    p_do = plt.plot(arr,bands[1].T,color='k',       linewidth=0.9,linestyle=':')
-    plt.legend([p_up[0], p_do[0]], ['up', 'down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best', title=legend[0], title_fontproperties={'size':'medium'})
-    plt.tick_params(axis='y', which='minor', color='gray')
-
-    plt.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            plt.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    plt.xlim(arr[0], arr[-1])
-    plt.ylim(vertical)
-    plt.xticks(ticks,labels)
-    plt.ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def Dispin(arr, bands, ticks, EXPORT, labels, figsize, vertical, legend, color):
-    fig, (ax1, ax2) = plt.subplots(1, 2, figsize=figsize)
-    fig.subplots_adjust(wspace=0.0)
-    ax1.plot(arr,bands[0].T,color='%s'%color,linewidth=0.8,linestyle='-')
-    ax2.plot(arr,bands[1].T,color='k',       linewidth=0.9,linestyle=':')
-    ax1.legend(['up'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best', title=legend[0], title_fontproperties={'size':'medium'})
-    ax2.legend(['down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best')
-    ax1.tick_params(axis='y', which='minor', color='gray')
-    ax2.tick_params(axis='y', which='minor', color='gray')
-
-    ax1.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax2.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax2.set_yticklabels([])
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            ax1.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-            ax2.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    ax1.set_xlim(arr[0], arr[-1])
-    ax1.set_ylim(vertical)
-    ax2.set_xlim(arr[0], arr[-1])
-    ax2.set_ylim(vertical)
-    ax1.set_xticks(ticks,labels)
-    ax2.set_xticks(ticks,labels)
-    ax1.set_ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def NoneispinWd(arr, bands, ticks, EXPORT, labels, figsize, vertical, darr, dele, elements, horizontal, width_ratios, legend, color):
-    fig, (ax1, ax2) = plt.subplots(1, 2, width_ratios=[1-width_ratios, width_ratios], figsize=figsize)
-    fig.subplots_adjust(wspace=0.0)
-    ax1.plot(arr,bands.T,color='%s'%color,linewidth=0.8,linestyle='-')
-    ax1.legend(legend, frameon=False, prop={'size':'medium'}, alignment='left',  loc='best')
-    ax1.tick_params(axis='y', which='minor', color='gray')
-    ax2.tick_params(axis='y', which='minor', color='gray')
-    for i in range(len(darr)):
-        ax2.plot(dele[i],darr[i],linewidth=0.8)
-
-    ax2.axvline(linewidth=0.4,linestyle='-.',c='dimgray')
-    ax2.set_yticklabels([])
-    ax2.legend(elements, frameon=False, prop={'size':'x-small'}, loc='best', title="Density of states", title_fontproperties={'size':'x-small'})
-
-    ax1.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax2.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            ax1.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    ax1.set_xlim(arr[0], arr[-1])
-    ax1.set_ylim(vertical)
-    ax2.set_xlim(horizontal)
-    ax2.set_ylim(vertical)
-    ax1.set_xticks(ticks,labels)
-    ax2.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
-    ax1.set_ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def IspinWd(arr, bands, ticks, EXPORT, labels, figsize, vertical, darr, dele, elements, horizontal, width_ratios, legend, color):
-    fig, (ax1, ax2) = plt.subplots(1, 2, width_ratios=[1-width_ratios, width_ratios], figsize=figsize)
-    fig.subplots_adjust(wspace=0.0)
-    p_up = ax1.plot(arr,bands[0].T,color='%s'%color,linewidth=0.8,linestyle='-')
-    p_do = ax1.plot(arr,bands[1].T,color='k',       linewidth=0.9,linestyle=':')
-    ax1.legend([p_up[0], p_do[0]], ['up', 'down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best', title=legend[0], title_fontproperties={'size':'medium'})
-    ax1.tick_params(axis='y', which='minor', color='gray')
-    ax2.tick_params(axis='y', which='minor', color='gray')
-    for i in range(len(darr)):
-        ax2.plot(dele[i],darr[i],linewidth=0.8)
-
-    ax2.axvline(linewidth=0.4,linestyle='-.',c='dimgray')
-    ax2.set_yticklabels([])
-    ax2.legend(elements, frameon=False, prop={'size':'x-small'}, loc='best', title="Density of states", title_fontproperties={'size':'x-small'})
-
-    ax1.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax2.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            ax1.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    ax1.set_xlim(arr[0], arr[-1])
-    ax1.set_ylim(vertical)
-    ax2.set_xlim(horizontal)
-    ax2.set_ylim(vertical)
-    ax1.set_xticks(ticks,labels)
-    ax2.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
-    ax1.set_ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def DispinWd(arr, bands, ticks, EXPORT, labels, figsize, vertical, darr, dele, elements, horizontal, width_ratios, legend, color):
-    fig, (ax1, ax2, ax3) = plt.subplots(1, 3, width_ratios=[0.5*(1-width_ratios), 0.5*(1-width_ratios), width_ratios], figsize=figsize)
-    fig.subplots_adjust(wspace=0.0)
-    ax1.plot(arr,bands[0].T,color='%s'%color,linewidth=0.8,linestyle='-')
-    ax2.plot(arr,bands[1].T,color='k',       linewidth=0.9,linestyle=':')
-    ax1.legend(['up'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best', title=legend[0], title_fontproperties={'size':'medium'})
-    ax2.legend(['down'], frameon=False, prop={'style':'italic', 'size':'medium'}, alignment='left',  loc='best')
-    ax1.tick_params(axis='y', which='minor', color='gray')
-    ax2.tick_params(axis='y', which='minor', color='gray')
-    ax3.tick_params(axis='y', which='minor', color='gray')
-    for i in range(len(darr)):
-        ax3.plot(dele[i],darr[i],linewidth=0.8)
-
-    ax3.axvline(linewidth=0.4,linestyle='-.',c='dimgray')
-    ax2.set_yticklabels([])
-    ax3.set_yticklabels([])
-    ax3.legend(elements, frameon=False, prop={'size':'x-small'}, loc='best', title="Density of states", title_fontproperties={'size':'x-small'})
-
-    ax1.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax2.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    ax3.axhline(linewidth=0.8,linestyle='-.',c='dimgray')
-    if len(ticks) > 2:
-        ticks[0],ticks[-1] = arr[0],arr[-1]
-        for i in ticks[1:-1]:
-            ax1.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-            ax2.axvline(i,linewidth=0.4,linestyle='-.',c='gray')
-
-    ax1.set_xlim(arr[0], arr[-1])
-    ax1.set_ylim(vertical)
-    ax2.set_xlim(arr[0], arr[-1])
-    ax2.set_ylim(vertical)
-    ax3.set_xlim(horizontal)
-    ax3.set_ylim(vertical)
-    ax1.set_xticks(ticks,labels)
-    ax2.set_xticks(ticks,labels)
-    ax3.tick_params(axis='x', labelsize='x-small', labelcolor='dimgray', labelrotation=-90, pad=1.5)
-    ax1.set_ylabel('Energy (eV)')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')
-
-def dosfiles(EXPORT, figsize, darr, dele, vertical, horizontal, legend, elements):
-    plt.figure(figsize=figsize)
-    plt.tick_params(axis='y', labelsize='small', labelcolor='dimgray')
-    plt.tick_params(axis='y', which='minor', color='gray')
-    plt.minorticks_on()
-    plt.tick_params(axis='x', which='minor', color='gray')
-    for i in range(len(darr)):
-        plt.plot(darr[i], dele[i], linewidth=0.8)
-
-    plt.axvline(linewidth=0.8,linestyle='-.',c='dimgray')
-    plt.axhline(linewidth=0.4,linestyle='-.',c='dimgray')
-    plt.legend(elements, frameon=False, prop={'size':'medium'}, loc='best')
-    plt.xlim(vertical)
-    plt.ylim(horizontal)
-    plt.xlabel('Energy (eV)')
-    plt.ylabel('Density of states, electrons/eV')
-    plt.savefig(EXPORT, dpi=750, transparent=True, bbox_inches='tight')

bandplot-0.1.0/bandplot/wrapper.py

@@ -1,99 +0,0 @@
-import argparse, os, re, glob
-import matplotlib.pyplot as plt
-from bandplot import plots, readdata
-
-def main():
-    pltname = [os.path.split(os.getcwd())[-1]]
-    parser = argparse.ArgumentParser(description='Plot the band structure from vaspkit result.',
-                                     epilog='''
-Example:
-bandplot -i band.dat -o pband.png -l g m k g -d PDOS*
-''',
-                                     formatter_class=argparse.RawDescriptionHelpFormatter)
-    parser.add_argument('-v', "--version",    action="version", version="bandplot 0.1.0")
-    parser.add_argument('-s', "--size",       type=int,   nargs=2)
-    parser.add_argument('-y', "--vertical",   default=[-5.0, 5.0], type=float, nargs=2, help="energy range (eV)")
-    parser.add_argument('-g', "--legend",     type=str, nargs=1, default=pltname, help="legend labels")
-    parser.add_argument('-c', "--color",      type=str, default='red', help="plot color")
-    parser.add_argument('-i', "--input",      default="BAND.dat", type=str, help="plot figure from .dat file")
-    parser.add_argument('-o', "--output",     default="BAND.png", type=str, help="plot figure filename")
-    parser.add_argument('-k', "--klabels",    default="KLABELS",  type=str)
-    parser.add_argument('-l', "--labels",     type=str.upper, nargs='+', default=[], help='labels for high-symmetry points')
-    parser.add_argument('-d', "--dos",        type=str,   nargs='+', default=[], help="plot DOS from .dat file")
-    parser.add_argument('-x', "--horizontal", type=float, nargs=2, help="Density of states, electrons/eV")
-    parser.add_argument('-e', "--elements",   type=str,   nargs='+', default=[], help="PDOS labels")
-    parser.add_argument('-w', "--wratios",    type=float, help='width ratio for DOS subplot')
-    parser.add_argument('-f', "--font",       type=str,   default='STIXGeneral', help="font to use")
-    parser.add_argument('-b', "--divided",    action='store_true', help="plot the up and down spin in divided subplot")
-
-    args = parser.parse_args()
-
-    labels = [re.sub("'|‘|’", '′', re.sub('"|“|”', '″', re.sub('^GA[A-Z]+$|^G$', 'Γ', i))) for i in args.labels]
-    elements = [re.sub("'|‘|’", '′', re.sub('"|“|”', '″', i)) for i in args.elements]
-    legend = args.legend
-    color  = args.color
-
-    plt.rcParams['xtick.direction'] = 'in'
-    plt.rcParams['ytick.direction'] = 'in'
-    plt.rcParams['ytick.minor.visible'] = True
-    plt.rcParams['font.family'] = '%s'%args.font
-    plt.rcParams["mathtext.fontset"] = 'cm'
-
-    if os.path.exists(args.input):
-        arr, bands, ispin = readdata.bands(args.input)
-        ticks   = []
-        klabels = []
-        if os.path.exists(args.klabels):
-            ticks, klabels = readdata.klabels(args.klabels)
-
-        if len(labels) == 0:
-            labels=[re.sub('GAMMA|Gamma|G', 'Γ', re.sub('Undefined|Un|[0-9]', '', i)) for i in klabels]
-
-        diff = len(ticks)-len(labels)
-        if diff > 0:
-            for i in range(diff):
-                labels=labels+['']
-
-        if len(args.dos) == 0:
-            if ispin == "Noneispin":
-                plots.Noneispin(arr, bands, ticks, args.output, labels, args.size, args.vertical, legend, color)
-            elif ispin == "Ispin" and not args.divided:
-                plots.Ispin(arr, bands, ticks, args.output, labels, args.size, args.vertical, legend, color)
-            elif ispin == "Ispin" and args.divided:
-                plots.Dispin(arr, bands, ticks, args.output, labels, args.size, args.vertical, legend, color)
-        else:
-            dosfile = []
-            for i in args.dos:
-                dosfile = dosfile + glob.glob(i)
-
-            darr, dele, s_elements = readdata.dos(dosfile)
-            if not args.wratios:
-                if not args.divided:
-                    width_ratios = 0.5
-                else:
-                    width_ratios = 0.3
-            else:
-                width_ratios = args.wratios
-
-            if len(elements) == 0:
-                elements = [re.sub('.dat|^[A-Za-z]+_', '', i) for i in s_elements]
-
-            if ispin == "Noneispin":
-                plots.NoneispinWd(arr, bands, ticks, args.output, labels, args.size, args.vertical, darr, dele, elements, args.horizontal, width_ratios, legend, color)
-            elif ispin == "Ispin" and not args.divided:
-                plots.IspinWd(arr, bands, ticks, args.output, labels, args.size, args.vertical, darr, dele, elements, args.horizontal, width_ratios, legend, color)
-            elif ispin == "Ispin" and args.divided:
-                plots.DispinWd(arr, bands, ticks, args.output, labels, args.size, args.vertical, darr, dele, elements, args.horizontal, width_ratios, legend, color)
-
-    else:
-        if args.dos:
-            dosfile = []
-            for i in args.dos:
-                dosfile = dosfile + glob.glob(i)
-
-            darr, dele, s_elements = readdata.dos(dosfile)
-            if len(elements) == 0:
-                elements = [re.sub('.dat|^[A-Za-z]+_', '', i) for i in s_elements]
-
-            plots.dosfiles(args.output, args.size, darr, dele, args.vertical, args.horizontal, legend, elements)
-

bandplot-0.1.0/bandplot.egg-info/PKG-INFO

@@ -1,19 +0,0 @@
-Metadata-Version: 1.2
-Name: bandplot
-Version: 0.1.0
-Summary: bandplot: band structure plot from vaspkit result.
-Home-page: https://github.com/lkccrr/bandplot
-Author: kan
-Author-email: luokan@hrbeu.edu.cn
-License: MIT
-Description: UNKNOWN
-Keywords: band structure plot
-Platform: Unix
-Platform: Windows
-Classifier: License :: OSI Approved :: MIT License
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.6
-Classifier: Programming Language :: Python :: 3.7
-Classifier: Programming Language :: Python :: 3.8
-Classifier: Programming Language :: Python :: 3.9
-Requires-Python: >=3.6