v0.1.3 production

README.md

@@ -29,7 +29,10 @@ A quick post-process for resolve or assistant the VASP calculations, which can i
 - plot interface
 - charge related work
 - band-center calculation
-- surface energy / electrostatic energy calculations
+- calculation utils
+    - surface energy calculation
+    - electrostatic energy calculation
+    - thermo-correction
 
 More detailed information can see [here](https://qvasp.readthedocs.io/en/latest/).
 

auto_conda.ps1

@@ -1,6 +1,12 @@
 # Directory constant
 $CondaDir = "conda"
 $RootDir = Get-Location
+$Exclued = @("bld.bat", "build.sh", "meta.yaml")
+
+# delete files first
+Set-Location $CondaDir
+Get-ChildItem -Path "." -Exclude $Exclued | Remove-Item -Force -Recurse
+Set-Location $RootDir
 
 # copy source files
 Copy-Item -r extension $CondaDir
@@ -21,7 +27,6 @@ conda-build . -c conda-forge
 conda activate
 
 # delete all files
-$Exclued = @("bld.bat", "build.sh", "meta.yaml")
 Get-ChildItem -Path "." -Exclude $Exclued | Remove-Item -Force -Recurse
 
 # back to RootDir

auto_conda.sh

@@ -1,9 +1,22 @@
 #!/usr/bin/env bash
 
+rmfile() {
+  for file in *; do
+    if [ "$file" != "bld.bat" ] && [ "$file" != "build.sh" ] && [ "$file" != "meta.yaml" ]; then
+      rm -rf $file
+    fi
+  done
+}
+
 # Directory constant
 CondaDir=conda
 RootDir=$(pwd)
 
+# delete files first
+cd $CondaDir || return
+rmfile
+cd $RootDir || return
+
 # copy source files
 cp -r extension $CondaDir
 cp -r gvasp $CondaDir
@@ -24,11 +37,7 @@ conda-build . -c conda-forge
 conda activate
 
 # delete all files
-for file in *; do
-  if [ "$file" != "bld.bat" ] && [ "$file" != "build.sh" ] && [ "$file" != "meta.yaml" ]; then
-    rm -rf $file
-  fi
-done
+rmfile
 
 # back to RootDir
 cd "$RootDir" || exit

conda/meta.yaml

@@ -1,6 +1,6 @@
 package:
   name: gvasp
-  version: 0.1.2
+  version: 0.1.3
 
 source:
   path: .

gvasp/common/constant.py

@@ -1,7 +1,7 @@
 import platform
 import time
 
-Version = "0.1.2"
+Version = "0.1.3"
 Platform = platform.platform()
 DATE = time.strftime("%Y-%m-%d", time.localtime())
 

gvasp/main.py

@@ -125,7 +125,7 @@ def main_parser() -> argparse.ArgumentParser:
 
     # calc parser
     calc_parser = subparsers.add_parser(name="calc", help="various calculation utils")
-    calc_parser.add_argument("task", type=int, help="specify task-order (0-[surface energy]; 1-[electrostatic energy])")
+    calc_parser.add_argument("task", type=int, help="specify task-order (0-[surface energy]; 1-[electrostatic energy]; 2-[thermo-correction])")
     surf_calc_group = calc_parser.add_argument_group(title='surface energy calculation')
     surf_calc_group.add_argument("-c", "--crystal_dir", type=str, help='specify crystal directory')
     surf_calc_group.add_argument("-s", "--slab_dir", type=str, help='specify slab directory')
@@ -198,7 +198,7 @@ def main(argv=None):
     if "-h" in dargv:  # print LOGO for '-h' option
         print(f"{BOLD}{LOGO}{RESET}")
 
-    args = parser.parse_args(argv)
+    args = parser.parse_args(dargv)
 
     if len(sys.argv) == 1:
         print(f"{BOLD}{LOGO}{RESET}")

setup.py

@@ -21,7 +21,7 @@ def get_export_symbols_fixed(self, ext):
 
 setup(
     name='gvasp',
-    version='0.1.2',
+    version='0.1.3',
     license='GPL-3.0',
     author='hui_zhou',
     author_email='[email protected]',