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7 files changed

+96
-117
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‎__pycache__/plotting2.cpython-39.pyc‎

259 Bytes
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‎cvasp.py‎

Lines changed: 19 additions & 33 deletions
Original file line numberDiff line numberDiff line change
@@ -85,33 +85,31 @@ def read_config(file='cvasp.yml'):
8585

8686

8787
def cvasp(config, axs=None):
88-
# plt.rc('font',family=config["fontset"]["font"],size=config["fontset"]["fontsize"])
89-
# plt.rcParams['font.serif'] = [config["fontset"]["font"]] + plt.rcParams['font.serif']
9088
print(config["plotset"]["object"].lower())
9189
if config["plotset"]["object"].lower() == "band":
90+
KPT = from_kpoints.get_kpoints(config["fileset"]["kptfile"])
9291
if config["plotset"]["plot_type"] > 0:
93-
data = from_procar.get_procar(config["fileset"]["prosfile"])
92+
eigdata = from_procar.get_procar(config["fileset"]["prosfile"])
9493
else:
95-
data = from_eigenval.get_eigenvalue(config["fileset"]["eigfile"])
96-
KPT = from_kpoints.get_kpoints(config["fileset"]["kptfile"])
97-
plotting2.plot_band(KPT, data, config, axs=axs)
94+
eigdata = from_eigenval.get_eigenvalue(config["fileset"]["eigfile"])
95+
plotting2.plot_band(KPT, eigdata, config, axs=axs)
9896

9997
if config["plotset"]["object"].lower() == "dos":
100-
data = from_doscar.get_doscar(config["fileset"]["dosfile"])
101-
plotting2.plot_dos(data, config, axs=axs)
98+
dosdata = from_doscar.get_doscar(config["fileset"]["dosfile"])
99+
plotting2.plot_dos(dosdata, config, axs=axs)
102100

103101
if "band" in config["plotset"]["object"].lower() and \
104102
"dos" in config["plotset"]["object"].lower():
105103
KPT = from_kpoints.get_kpoints(config["fileset"]["kptfile"])
106104
if config["plotset"]["plot_type"] > 0:
107105
eigdata = from_procar.get_procar(config["fileset"]["prosfile"])
108106
else:
109-
eigdata = from_eigenval.get_eigenvalue(
110-
config["fileset"]["eigfile"])
107+
eigdata = from_eigenval.get_eigenvalue(config["fileset"]["eigfile"])
111108
dosdata = from_doscar.get_doscar(config["fileset"]["dosfile"])
112109
plotting2.plot_band_dos(KPT, eigdata, dosdata, config, axs=axs)
113110

114111

112+
115113
if __name__ == "__main__":
116114
config = ini_config()
117115
try:
@@ -126,35 +124,23 @@ def cvasp(config, axs=None):
126124
plt.rcParams['font.serif'] = [config["fontset"]
127125
["font"]] + plt.rcParams['font.serif']
128126
print(config["plotset"]["object"].lower())
129-
if config["plotset"]["object"].lower() == "band":
127+
ispin=1
128+
if "band" in config["plotset"]["object"].lower():
130129
if config["plotset"]["plot_type"] > 0:
131-
data = from_procar.get_procar(config["fileset"]["prosfile"])
130+
eigdata = from_procar.get_procar(config["fileset"]["prosfile"])
132131
else:
133-
data = from_eigenval.get_eigenvalue(config["fileset"]["eigfile"])
134-
ispin = data.N_spin
132+
eigdata = from_eigenval.get_eigenvalue(config["fileset"]["eigfile"])
133+
ispin = eigdata.N_spin
134+
if config["plotset"]["object"].lower() == "band":
135135
fig, axs = plt.subplots(1, len(config["groupinfo"])*ispin,
136136
figsize=config["figset"]["figsize"], sharey=True)
137-
KPT = from_kpoints.get_kpoints(config["fileset"]["kptfile"])
138-
plotting2.plot_band(KPT, data, config, axs=axs)
139-
140-
if config["plotset"]["object"].lower() == "dos":
137+
elif config["plotset"]["object"].lower() == "dos":
141138
fig, ax = plt.subplots(1, 1,
142139
figsize=config["figset"]["figsize"])
143-
data = from_doscar.get_doscar(config["fileset"]["dosfile"])
144-
plotting2.plot_dos(data, config, ax=ax)
145-
146-
if "band" in config["plotset"]["object"].lower() and \
147-
"dos" in config["plotset"]["object"].lower():
148-
KPT = from_kpoints.get_kpoints(config["fileset"]["kptfile"])
149-
if config["plotset"]["plot_type"] > 0:
150-
eigdata = from_procar.get_procar(config["fileset"]["prosfile"])
151-
else:
152-
eigdata = from_eigenval.get_eigenvalue(
153-
config["fileset"]["eigfile"])
154-
ispin = eigdata.N_spin
140+
elif "band" in config["plotset"]["object"].lower() and \
141+
"dos" in config["plotset"]["object"].lower():
155142
fig, axs = plt.subplots(1, len(config["groupinfo"])*ispin + 1,
156143
figsize=config["figset"]["figsize"], sharey=True)
157-
dosdata = from_doscar.get_doscar(config["fileset"]["dosfile"])
158-
plotting2.plot_band_dos(KPT, eigdata, dosdata, config, axs=axs)
144+
cvasp(config, axs=axs)
159145
plt.show()
160-
fig.savefig('band_dos.png', dpi=300)
146+
fig.savefig('band_dos.png', dpi=300)

‎plotting2.py‎

Lines changed: 49 additions & 61 deletions
Original file line numberDiff line numberDiff line change
@@ -37,8 +37,10 @@ def plot_band(KPT, data, config, axs=None, *args, **kwargs):
3737
eigall = data.eig - fermi
3838
else:
3939
eigall = data.eig
40-
41-
40+
used_points=[not "!" in i for i in KPT.k_sp_label]
41+
kpath=KPT.kpath[used_points]
42+
eigall=eigall[:,used_points]
43+
k_sp_label=[i for i in KPT.k_sp_label if not "!" in i]
4244
if axs is None:
4345
_, axs = plt.subplots(1,
4446
len(config["groupinfo"])*ispin,
@@ -48,42 +50,43 @@ def plot_band(KPT, data, config, axs=None, *args, **kwargs):
4850

4951
for iaxs, group in zip(axs.reshape(-1, ispin), config["groupinfo"]):
5052
for i in range(ispin):
51-
ax=iaxs[i]
52-
e_range=np.where((eigall[i].max(axis=0)>config["plotset"]["Elim"][0])&(eigall[i].min(axis=0)<config["plotset"]["Elim"][1]))[0]
53-
eig=eigall[:,:,e_range]
53+
ax = iaxs[i]
54+
e_range = np.where((eigall[i].max(axis=0) > config["plotset"]["Elim"][0]) & (
55+
eigall[i].min(axis=0) < config["plotset"]["Elim"][1]))[0]
56+
eig = eigall[:, :, e_range]
5457
if config["plotset"]["plot_type"] == 0:
5558
sc = plot_band_type_0(
56-
KPT.kpath, eig[i], ax=ax, c='black', *args, **kwargs)
57-
elif config["plotset"]["plot_type"]>=1:
59+
kpath, eig[i], ax=ax, c='black', *args, **kwargs)
60+
elif config["plotset"]["plot_type"] >= 1:
5861
pos = from_poscar.get_poscar(config["fileset"]["posfile"])
5962
tag, group_info = ultils.group_info_from_input(group)
6063
project_group = data.set_group(
6164
grouptag=tag, symbollist=pos.get_symbollist())
62-
project_group=project_group[:,:,:,e_range]
65+
project_group = project_group[:, :, :, e_range]
6366
print(config["plotset"])
6467
if config["plotset"]["plot_type"] == 1:
65-
sc = plot_band_type_1(KPT.kpath, eig[i],
66-
project_group=project_group[i],
67-
group_info=group_info,
68-
ax=ax,
69-
int=config["plotset"]["int"],
70-
scale=config["plotset"]["scale"],
71-
*args,
72-
**kwargs)
73-
if i==(len(range(ispin))-1):
68+
sc = plot_band_type_1(kpath, eig[i],
69+
project_group=project_group[i],
70+
group_info=group_info,
71+
ax=ax,
72+
int=config["plotset"]["int"],
73+
scale=config["plotset"]["scale"],
74+
*args,
75+
**kwargs)
76+
if i == (len(range(ispin))-1):
7477
legend_elements = [
7578
Line2D([0], [0], color=j, marker='o', label=i) for i, j in group_info]
7679
ax.legend(handles=legend_elements, loc="upper right")
7780
elif config["plotset"]["plot_type"] == 2:
7881
ax = iaxs[i]
79-
sc = plot_band_type_2(KPT.kpath,
80-
eig[i],
81-
project_group=project_group[i],
82-
group_info=group_info,
83-
ax=ax,
84-
*args,
85-
**kwargs)
86-
if i==range(ispin)[-1]:
82+
sc = plot_band_type_2(kpath,
83+
eig[i],
84+
project_group=project_group[i],
85+
group_info=group_info,
86+
ax=ax,
87+
*args,
88+
**kwargs)
89+
if i == range(ispin)[-1]:
8790
cb = plt.colorbar(sc, ax=axs)
8891
cb.set_ticks([0, 1])
8992
if len(group_info) == 1:
@@ -95,9 +98,9 @@ def plot_band(KPT, data, config, axs=None, *args, **kwargs):
9598
print("unkown type for plotting, available value is 0,1,2")
9699
sys.exit()
97100
for ax in axs:
98-
plot_sp_kline(KPT.kpath, KPT.k_sp_label, ax=ax, *args, **kwargs)
101+
plot_sp_kline(kpath, k_sp_label, ax=ax, *args, **kwargs)
99102
ax.set_ylim(config["plotset"]["Elim"])
100-
ax.set_xlim(KPT.kpath.min(), KPT.kpath.max())
103+
ax.set_xlim(kpath.min(), kpath.max())
101104
if config["plotset"]["fermi"]:
102105
ax.set_ylabel(r'$E\ -\ E_f\ \mathrm{(eV)}$')
103106
else:
@@ -123,9 +126,10 @@ def plot_dos(data, config, swap=False, ax=None, *args, **kwargs):
123126
e_range = np.where((config["plotset"]["Elim"][0] < eig)
124127
& (eig < config["plotset"]["Elim"][1]))[0]
125128
# print(0,e_range[0]-1)
126-
e_range= [max(0,e_range[0]-1)] + e_range.tolist() + [min(e_range[-1]+1,eig.size -1)]
127-
eig=eig[e_range]
128-
dos=dos[:,e_range]
129+
e_range = [max(0, e_range[0]-1)] + e_range.tolist() + \
130+
[min(e_range[-1]+1, eig.size - 1)]
131+
eig = eig[e_range]
132+
dos = dos[:, e_range]
129133
if ax is None:
130134
_, ax = plt.subplots()
131135
tag = []
@@ -150,8 +154,8 @@ def plot_dos(data, config, swap=False, ax=None, *args, **kwargs):
150154
pos = from_poscar.get_poscar(config["fileset"]["posfile"])
151155
proj = data.set_group(
152156
grouptag=tag, symbollist=pos.get_symbollist())
153-
proj=proj[:,:,e_range]
154-
plot_dos_type_1(eig,
157+
proj = proj[:, :, e_range]
158+
plot_dos_type_1(eig,
155159
dos[i],
156160
sign * proj[i],
157161
info,
@@ -194,15 +198,11 @@ def plot_sp_kline(kpath, k_sp_label, ax=None, *args, **kwargs):
194198
if ax is None:
195199
ax = plt.subplot()
196200
# "!" is marked for the scf part in HSE/metaGGA calculate and will be exclude in the plot
197-
kpath_sp = kpath[[i for i, j in enumerate(k_sp_label) if j]]
201+
kpath_sp = kpath[[bool(i) for i in k_sp_label]]
198202
ax.set_xticklabels([])
199203
if (len(kpath_sp) > 0):
200204
if (len(kpath) > 1):
201-
ax.vlines(kpath_sp,
202-
-1000, 1000,
203-
color='black',
204-
*args,
205-
**kwargs)
205+
ax.vlines(kpath_sp, -1000, 1000, color='black', *args, **kwargs)
206206
ax.set_xticks(kpath_sp)
207207
ax.set_xticklabels([i for i in k_sp_label if i])
208208

@@ -212,8 +212,8 @@ def plot_band_type_0(kpath, eig, ax=None, *args, **kwargs):
212212
ax = plt.subplot()
213213
if kpath.shape[0] == 1:
214214
if 'c' in kwargs.keys():
215-
kwargs['color']=kwargs.pop('c')
216-
ax.hlines(eig,-0.5,0.5, *args, **kwargs)
215+
kwargs['color'] = kwargs.pop('c')
216+
ax.hlines(eig, -0.5, 0.5, *args, **kwargs)
217217
else:
218218
ax.plot(kpath, eig, *args, **kwargs)
219219

@@ -235,10 +235,10 @@ def plot_band_type_1(kpath,
235235
# for i, igroup in enumerate(project_group):
236236
# label = r'' + group_info[i][0]
237237
# ax.hlines(eig,-0.5,0.5,color=group_info[i][1],lw=project_group,label=label)
238-
kpath=np.array([-0.5,0.5])
239-
eig=eig.repeat(2,0)
240-
project_group=project_group.repeat(2,1)
241-
print(eig.shape,project_group.shape)
238+
kpath = np.array([-0.5, 0.5])
239+
eig = eig.repeat(2, 0)
240+
project_group = project_group.repeat(2, 1)
241+
print(eig.shape, project_group.shape)
242242
else:
243243
plot_band_type_0(kpath, eig, ax=ax, c='gray', *args, **kwargs)
244244
x = np.linspace(kpath.min(), kpath.max(), int)
@@ -250,11 +250,11 @@ def plot_band_type_1(kpath,
250250
X = x.repeat(Nband)
251251
s = griddata(kpath, igroup, x)
252252
ax.scatter(X,
253-
Y,
254-
c=group_info[i][1],
255-
s=s * scale,
256-
linewidths=None,
257-
label=label, zorder=-10)
253+
Y,
254+
c=group_info[i][1],
255+
s=s * scale,
256+
linewidths=None,
257+
label=label, zorder=-10)
258258

259259

260260
def plot_band_type_2(kpath,
@@ -280,18 +280,6 @@ def plot_band_type_2(kpath,
280280
lc = LineCollection(segments, cmap="rainbow", norm=norm)
281281
lc.set_array(c)
282282
line = ax.add_collection(lc)
283-
# plt.plot(kpath[i:i+2],eig[i:i+2,j],c=col[C[i,j]])
284-
# sc = ax.scatter(X,
285-
# Y,
286-
# c=C,
287-
# vmin=0,
288-
# vmax=1,
289-
# s=size,
290-
# linewidths=None,
291-
# marker='o',
292-
# cmap="hsv",
293-
# *args,
294-
# **kwargs)
295283
return line
296284

297285

‎readvasp/__pycache__/from_doscar.cpython-39.pyc‎

-117 Bytes
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‎readvasp/__pycache__/from_kpoints.cpython-39.pyc‎

147 Bytes
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‎readvasp/__pycache__/from_wavecar.cpython-39.pyc‎

4 Bytes
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