add readme, update version

robinzyb · Apr 22, 2022 · 42ff153 · 42ff153
1 parent 0bd27c8
commit 42ff153
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Showing 4 changed files with 8 additions and 165 deletions.
diff --git a/README.md b/README.md
@@ -115,6 +115,12 @@ cp2koutput=Cp2kOutput(cp2k_output_file, ignore_error=True)
 from cp2kdata.cube import Cp2kCube
 cube_file = "xxx.cube"
 mycube = Cp2kCube(cube_file)
+
+# structure is include in cube file
+# you can obtain ASE atoms from cube
+stc = mycube.get_stc()
+print(stc)
+
 # get Planar average data without interpolation.
 pav_x, pav = mycube.get_pav(axis="z", interpolate=False)
 # get Planar average data  with interpolation. the number of interpolation point is 4096
@@ -126,7 +132,7 @@ ncov = 1 # set 1 if the system is slab-vacuum system.
 ncov = 2 # set 2 if the system is interface.
 # get Macro average data without interpolation of the original data.
 mav_x, mav = mycube.get_mav(l1=l1, l2=l2, ncov=ncov, interpolate=False)
-# get Macro average data without interpolation of the original data.
+# get Macro average data with interpolation of the original data.
 mav_x, mav = mycube.get_mav(l1=l1, l2=l2, ncov=ncov, interpolate=True)
 
 # quick plot

diff --git a/cp2kdata/oldcube.py b/cp2kdata/oldcube.py
diff --git a/cp2kdata/oldpdos.py b/cp2kdata/oldpdos.py
diff --git a/setup.py b/setup.py
@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="Cp2kData",
-    version="0.1.1",
+    version="0.2.0",
     author="Yongbin Zhuang",
     author_email="[email protected]",
     description="Small Package to Postprocessing Cp2k Output",