ipyvasp 0.9.85__py2.py3-none-any.whl → 0.9.87__py2.py3-none-any.whl

ipyvasp/__init__.py

@@ -18,6 +18,7 @@ __all__ = [  # For documentation purpose
     "webshow",
     "load_results",
     "parse_text",
+    "index",
     "summarize",
 ]
 

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.9.85"
+__version__ = "0.9.87"

ipyvasp/utils.py

@@ -1,5 +1,6 @@
 __all__ = [
     "get_file_size",
+    "take",
     "set_dir",
     "interpolate_data",
     "rolling_mean",
@@ -10,6 +11,7 @@ __all__ = [
 
 import re
 import os
+import io
 from contextlib import contextmanager
 from pathlib import Path
 from inspect import signature, getdoc
@@ -33,6 +35,60 @@ def get_file_size(path: str):
             size /= 1024.0
     else:
         return ""
+    
+def take(f, rows, cols=None, dtype=str, sep=None):
+    """Read data from an opened file pointer `f` by indexing. Negative indexing is supported to read lines from end.
+    Negative indexing is not supported in cols because of variable length of each line.
+    If `cols=None`, returns a single str of line if one integer given, otherwise a list of lines.
+    If `cols` is int ot sequence of int, each line is splitted by `sep` (default all whitespaces) and `dtype` is applied over resulting fields.
+
+    `take(f, -1, 1, float) == float(f.readlines()[-1].split()[1])` with advantage for consuming almost no memory as compared to `f.readlines()` on a huge file.
+
+    Note: For more robust reading of structured files like `PROCAR` use `ipyvasp.parse_text` function.
+    
+    Tip: If your output is matrix-like, you can cast it to numpy array like `take(...)*np.array(1)`.
+   
+    >>> with open('some_file','r') as f:
+    >>>     take(f, -1, 1, float) # read last line, second column as float
+    >>>     take(f, range(5)) # first 5 lines
+    >>>     take(f, range(-5,0)) # last 5 lines
+    """
+    if not isinstance(f, io.TextIOWrapper):
+        raise TypeError(f"f should be file-like object. got {type(f)}")
+    
+    return_line = False
+    if isinstance(rows, int):
+        rows = [rows]
+        return_line = True
+
+    if not isinstance(rows, (tuple,list, range)):
+        raise TypeError(f"rows should int/list/tuple/range, got {type(rows)}")
+    
+    f.seek(0)
+    if min(rows) < 0:
+        if not hasattr(f, '_nlines'): # do this once, assuming file is not changed while reading
+            f._nlines = sum(1 for _ in enumerate(f))
+            f.seek(0)
+
+        rows = [i + (f._nlines if i < 0 else 0) for i in rows] # make all positive
+    
+    lines = [l for i, l in enumerate(f) if i in rows]
+    
+    if cols:
+        return_col = False
+        if isinstance(cols, int):
+            cols = [cols]
+            return_col = True 
+
+        if not isinstance(cols, (list,tuple, range)):
+            raise TypeError(f"cols should be a sequce of integers or single int, got {type(cols)}")
+        
+        lines = [[dtype(v) for i, v in enumerate(l.split(sep)) if i in cols] for l in lines]
+        
+        if return_col:
+            lines = [line[0] for line in lines]
+
+    return lines[0] if return_line else lines
 
 
 def _sig_kwargs(from_func, skip_params=()):

ipyvasp/widgets.py

@@ -447,8 +447,10 @@ class Files:
         >>> import json
         >>> import ipyvasp as ipv
         >>> files = ipv.Files(...)
-        >>> files.mapf(lambda fp: json.load(fp),to_df=True) 
-        >>> files.mapf(lambda fp: [fp.readline() for _ in range(5)]) # read first five lines
+        >>> files.mapf(lambda fp: json.load(fp,cls=ipv.DecodeToNumpy),to_df=True) # or use ipv.load(path) in map
+        >>> files.mapf(lambda fp: ipv.take(fp, range(5)) # read first five lines
+        >>> files.mapf(lambda fp: ipv.take(fp, range(-5,0)) # read last five lines
+        >>> files.mapf(lambda fp: ipv.take(fp, -1, 1, float) # read last line, second column as float
         """
         if not mode in 'rb':
             raise ValueError("Only 'r'/'rb' mode is allowed in this context!")

{ipyvasp-0.9.85.dist-info → ipyvasp-0.9.87.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.9.85
+Version: 0.9.87
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-0.9.85.dist-info → ipyvasp-0.9.87.dist-info}/RECORD

@@ -1,8 +1,8 @@
-ipyvasp/__init__.py,sha256=rlorju9arMtHw1QRYPljday-PyZWJdSCxg4lw3g6t0Q,1409
+ipyvasp/__init__.py,sha256=mV4WksglB6ZwUV30NnWVBmWWjF7fSZ0dB-7eyhJrWtw,1423
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=D38paN8zqZgluNAwmCwcocd7-_h_T0HTGolI1eBkDes,37484
 ipyvasp/_lattice.py,sha256=kOseNCIWt-VCnkhFQZEcsXhyNYobjfqNfAl3seXHiVU,105584
-ipyvasp/_version.py,sha256=Bps2JzgHJGe5i7Dl3w8-wED4yHznnswvaC7aMe75PJk,24
+ipyvasp/_version.py,sha256=Iig1hTfzlTrB9madAdxIjYYENfEZu438RjihVQ7fLT0,24
 ipyvasp/bsdos.py,sha256=JvYvHLqMp3eVaJ0amD-9kxp7FehQIFq3WFUxsO5dj0Q,31794
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=-sqxK7LPV6sYDO_XXmZ80FznOaXTkVdbqJKKvTUtMak,20637
@@ -10,16 +10,16 @@ ipyvasp/lattice.py,sha256=VfyhmbpRHA3nePWUmaoMmCiAehby_VvDuDcp34OK3rA,33685
 ipyvasp/misc.py,sha256=gPA-71V_fuzyvinHR4P1kYMm90lJYdt24733pA5_4Kk,2340
 ipyvasp/potential.py,sha256=tzA73c5lkp6ahLSJchMrU043-QWaOV0nIOUA7VMmfKQ,11408
 ipyvasp/surface.py,sha256=MjE5oB0wW6Pca_C-xu8rN6OMH7lUEeNPNyM7Kz_Im-8,23766
-ipyvasp/utils.py,sha256=t64GSW0MzOjcFDJM1QoDvm9XVGnckq8TCAmu10NHu0o,14245
-ipyvasp/widgets.py,sha256=bbzX6EqKKdNMg19ScEG3_v6KXRDDzUMOZZgTEk1nacw,49001
+ipyvasp/utils.py,sha256=yPKMaqNKw0uCBO_RE3XWrY7MH8cJ8Jtoj1bqAaNU70g,16649
+ipyvasp/widgets.py,sha256=yNTCmVPQgnIOFLxB8FwG9UhsInIE-g2sFhlS9qcQ5IU,49228
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ipyvasp/core/parser.py,sha256=if5DsBpDS7qCIlWsl6JD0ovRBk01h0CdKYa4vE9SSzw,38945
 ipyvasp/core/plot_toolkit.py,sha256=V-IQo7MrOhmNCGpWHIMtV04TmmubgFvGgH_yd4YmoX4,36158
 ipyvasp/core/serializer.py,sha256=v0ma4htirybtQo_wFhIEjkRoZMQk9ETDz85iloaq3YY,38427
 ipyvasp/core/spatial_toolkit.py,sha256=dXowREhiFzBvvr5f_bApzFhf8IzjH2E2Ix90oCBUetY,14885
-ipyvasp-0.9.85.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.9.85.dist-info/METADATA,sha256=dw-KrLBBa9vtB8W0jGnfj5-TVCGwz90Trhv5hpDLb4E,2421
-ipyvasp-0.9.85.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.9.85.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.9.85.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.9.85.dist-info/RECORD,,
+ipyvasp-0.9.87.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.9.87.dist-info/METADATA,sha256=I_GtZBZi2Se6P0wNJsrZsme1D74507cjcbpScMdMIpM,2421
+ipyvasp-0.9.87.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.9.87.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.9.87.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.9.87.dist-info/RECORD,,