ipyvasp 0.7.9__py2.py3-none-any.whl → 0.8.0__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.7.9"
+__version__ = "0.8.0"

ipyvasp/cli.py

@@ -112,14 +112,16 @@ def _get_E0(files: List[Path]):
 def _set_dir(
     paths: List[Path], command: Annotated[str, typer.Option("-c", "--command")] = "",
     ignore_error: Annotated[bool, typer.Option("-i", "--ignore-error")] = False,
-    time_interval: Annotated[int, typer.Option("-t",'--time-interval')] = 0
+    time_interval: Annotated[int, typer.Option("-t",'--time-interval')] = 0,
+    extra_command: Annotated[str, typer.Option("-e", "--extra-command")] = "",
 ):
     """Set multiple directories like a for loop to execute a shell command within each of them.
     It will raise an error if the command fails in any of the directories. 
     To ignore the error and keep running in other directiories in sequence, use -i/--ignore-error. 
     It will raise the shell errors but python will go through all the directories.
 
-    To keep repeating a command after some time interval, use -t/--time-interval (seconds). Only works for a command
+    To keep repeating a command after some time interval, use -t/--time-interval (seconds). Only works for a command.
+    Use -e/--extra-command to run (in pwd) before looping over directories. This can be used to cleanup (previous results etc.) with each time recursion.
     
     Examples:
     
@@ -143,30 +145,43 @@ def _set_dir(
     
     abs_paths = [f.absolute() for f in dirs] # absolute path is must but after filtering
     
-    def run(abs_paths, dirs, command, ignore_error):
+    def exec_cmd(command, path, ignore_error=ignore_error):
+        if command:
+            if os == "Windows":
+                try:
+                    p = Popen("pwsh.exe -NoProfile -c " + command, shell=False)
+                except:
+                    p = Popen("powershell.exe -NoProfile -c " + command, shell=False)
+
+            else:
+                p = Popen(command, shell=True)  # Linux, MacOS, shell to get args
+
+            p.wait()
+            if not ignore_error and p.returncode != 0:
+                raise RuntimeError(f"Command {command} failed in {path}. Exiting...\n" +
+                "Use -i or --ignore-error switch to suppress error and continue in other directories silently."
+                )
+
+    def run(abs_paths, dirs, command, ec=extra_command):
+        if ec:
+            exec_cmd(ec, Path('.').absolute())
+            print(color.bb("\n"+f" {command} ".center(80,"-")))
+
         for path, d in zip(abs_paths,dirs):
             with set_dir(path):
                 print(color.gb(f"📁  {str(d)!r}"))
-
-                if command:
-                    if os == "Windows":
-                        try:
-                            p = Popen("pwsh.exe -NoProfile -c " + command, shell=False)
-                        except:
-                            p = Popen("powershell.exe -NoProfile -c " + command, shell=False)
-
-                    else:
-                        p = Popen(command, shell=True)  # Linux, MacOS, shell to get args
-
-                    p.wait()
-                    if not ignore_error and p.returncode != 0:
-                        raise RuntimeError(f"Command {command} failed in {path}. Exiting...\n" +
-                        "Use -i or --ignore-error switch to suppress error and continue in other directories silently."
-                        )
-    
+                exec_cmd(command, path)
+                
     if time_interval > 0 and command: # repeat only if command given
         while True: # keep going until interrupted
-            run(abs_paths, dirs, command, ignore_error)
+            run(abs_paths, dirs, command)
             sleep(time_interval)
     else:
-        run(abs_paths, dirs, command, ignore_error)
+        run(abs_paths, dirs, command)
+
+@app.command('get-bib')
+def _get_bib(doi: List[str]):
+    "Get bibliography entries from doi. Can provide many DOIs."
+    from .misc import get_bib
+    for d in doi: # all of them
+        print(get_bib(d))

ipyvasp/misc.py

@@ -1,5 +1,6 @@
-__all__ = ["parse_text", "get_E0", "OUTCAR"]
+__all__ = ["parse_text", "get_bib", "get_E0", "OUTCAR"]
 
+import requests
 from pathlib import Path
 from itertools import islice
 
@@ -24,6 +25,16 @@ def parse_text(path, shape, slice, **kwargs):
         )  # should be under open file context
     return data
 
+def get_bib(DOI):
+    "Get bibligraphy entry from DOI"
+    response = requests.get(
+        f'http://dx.doi.org/{DOI}', 
+        headers={'Accept':'text/bibliography;style=bibtex'})
+    if response.status_code == 200:
+        return response.content.decode('utf-8')
+    
+    return response.status_code
+
 def get_E0(path: Path = 'OSZICAR'):
     "Get the E0 from the last line of OSZICAR."
     fh = Path(path)

{ipyvasp-0.7.9.dist-info → ipyvasp-0.8.0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.7.9
+Version: 0.8.0
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-0.7.9.dist-info → ipyvasp-0.8.0.dist-info}/RECORD

@@ -2,12 +2,12 @@ ipyvasp/__init__.py,sha256=7o41i5eYlNKg1Hsv0DLNFZ81GilxB02IXAJN-QiJQi0,1420
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=D38paN8zqZgluNAwmCwcocd7-_h_T0HTGolI1eBkDes,37484
 ipyvasp/_lattice.py,sha256=qLriOuitOFLghkj5qm-7JCMKUiJ2OFFBHKSEEEwLFvE,101176
-ipyvasp/_version.py,sha256=2COuLKlCBvCewCI1JpvBMfQZ3hPndyhZ1u6-3iIFqAM,23
+ipyvasp/_version.py,sha256=QnzCBx4WS_Us0jMXCTUyXxzRhO9sLcwYv4ennXr7MSg,23
 ipyvasp/bsdos.py,sha256=kmVs-3LWnJ34WjoTZ5o8_VlKkuJFk5stcKLuW3p6azk,30217
-ipyvasp/cli.py,sha256=JuLrZ-3pnvhZQMExMsmUvnUpuFGeC_nkP2KpNXd_-R0,6276
+ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=-sqxK7LPV6sYDO_XXmZ80FznOaXTkVdbqJKKvTUtMak,20637
 ipyvasp/lattice.py,sha256=FS8S1EzbOuIsbY7nUyBmt7wJOKdM54PgAnH2sIoKYms,24232
-ipyvasp/misc.py,sha256=OwmGlVR2JJg2EVbxe48Ax-6htP4Z56dE1rxbxo77qlE,2007
+ipyvasp/misc.py,sha256=SZJ_ePUR2-HEKYTEpDHVRVE7zpIQVTCjiuw0BCC9UTU,2349
 ipyvasp/potential.py,sha256=tzA73c5lkp6ahLSJchMrU043-QWaOV0nIOUA7VMmfKQ,11408
 ipyvasp/surface.py,sha256=MjE5oB0wW6Pca_C-xu8rN6OMH7lUEeNPNyM7Kz_Im-8,23766
 ipyvasp/utils.py,sha256=hiAV76jEMuDt1Wp22imrnsSgetjxmUKlskRA7CcK6BU,15261
@@ -17,9 +17,9 @@ ipyvasp/core/parser.py,sha256=C3CaZsJbPME_ttYlYy4DXeOdL7dnkXs-cHRwFZL6bio,38058
 ipyvasp/core/plot_toolkit.py,sha256=cktbPZTJ4K0_6-vKYqtQ1xIIPZg-gHJY5793M9XoYQ0,35754
 ipyvasp/core/serializer.py,sha256=XFUqMEGH4X2nicKRym7CljsPDnA3qcnFHrXl0wEHsfw,33159
 ipyvasp/core/spatial_toolkit.py,sha256=8DBYTiBFWJ7OBKuvOPw7UoEVCyNjJhSW0OcudjYZvAw,14748
-ipyvasp-0.7.9.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.7.9.dist-info/METADATA,sha256=iHsfuXfkYUzgtLjA6WOo543jBDDpEiukCFXLim1UlvA,2353
-ipyvasp-0.7.9.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.7.9.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.7.9.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.7.9.dist-info/RECORD,,
+ipyvasp-0.8.0.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.8.0.dist-info/METADATA,sha256=wfynl1_bEhTeqZIT3_pEZtCFgiTrmJc3A-SEmLYFA7U,2353
+ipyvasp-0.8.0.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.8.0.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.8.0.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.8.0.dist-info/RECORD,,