pyphyschemtools 0.1.0__py3-none-any.whl

pyphyschemtools/visualID.py

@@ -0,0 +1,101 @@
+import os,sys,platform
+from datetime import datetime
+import datetime, time
+#from IPython.core.display import display,Image,Markdown,HTML
+from IPython.display import display,Image,Markdown,HTML
+from urllib.request import urlopen
+
+__author__ = "Romuald POTEAU"
+__maintainer__ =  "Romuald POTEAU"
+__email__ = "romuald.poteau@univ-tlse3.fr"
+__status__ = "Development"
+
+_start_time   = None
+_end_time     = None
+_chrono_start = None
+_chrono_stop  = None
+
+class color:
+   PURPLE = '\033[95m'
+   CYAN = '\033[96m'
+   DARKCYAN = '\033[36m'
+   BLUE = '\033[94m'
+   GREEN = '\033[92m'
+   YELLOW = '\033[93m'
+   RED = '\033[91m'
+   BOLD = '\033[1m'
+   UNDERLINE = '\033[4m'
+   OFF = '\033[0m'
+
+def css_styling(pwy):
+    styles = open(pwy+"/css/visualID.css", "r").read()
+    display(HTML(styles))
+#def css_styling():
+#    html = urlopen("file:./css/visualID.css")
+#    styles = HTML(html.read().decode('utf-8'))
+#    display(HTML(styles))
+
+def display_md(text):
+    display(Markdown(text))
+    
+def hdelay(sec):
+    return str(datetime.timedelta(seconds=int(sec)))    
+    
+# Return human delay like 01:14:28 543ms
+# delay can be timedelta or seconds
+def hdelay_ms(delay):
+    if type(delay) is not datetime.timedelta:
+        delay=datetime.timedelta(seconds=delay)
+    sec = delay.total_seconds()
+    hh = sec // 3600
+    mm = (sec // 60) - (hh * 60)
+    ss = sec - hh*3600 - mm*60
+    ms = (sec - int(sec))*1000
+    return f'{hh:02.0f}:{mm:02.0f}:{ss:02.0f} {ms:03.0f}ms'
+
+def chrono_start():
+    global _chrono_start, _chrono_stop
+    _chrono_start=time.time()
+
+# return delay in seconds or in humain format
+def chrono_stop(hdelay=False):
+    global _chrono_start, _chrono_stop
+    _chrono_stop = time.time()
+    sec = _chrono_stop - _chrono_start
+    if hdelay : return hdelay_ms(sec)
+    return sec
+
+def chrono_show():
+    print('\nDuration : ', hdelay_ms(time.time() - _chrono_start))
+
+def init(pwy):
+    global _start_time
+    # Styling notebook
+    #
+    css_styling(pwy)
+    # Today, now and hostname
+    #
+    _start_time = datetime.datetime.now()
+    start_time = _start_time.strftime("%A %d %B %Y, %H:%M:%S")
+    _h = platform.uname()
+    h = _h[1]+" ("+_h[0]+")"
+    md = f'**Début à:** {start_time}  \n'
+    md+= f'**Hostname:** {h}'
+    display_md(md)
+    #print('Run time             :', _start_time.strftime("%A %d %B %Y, %H:%M:%S"))
+    #print('Hostname             :', f'{h[1]} ({h[0]})')
+    path2svg = pwy + 'svg/'
+    md = '<p style="text-align: center"><img width="800px" src="' + path2svg + 'logoDebut.svg" style="margin-left:auto; margin-right:auto"/></p>'
+    display_md(md)
+    
+def end(pwy):
+    global _end_time
+    _end_time = datetime.datetime.now()
+    end_time = time.strftime("%A %d %B %Y, %H:%M:%S")
+    duration = hdelay_ms(_end_time - _start_time)
+    md = f'**Fin à:** {end_time}  \n'
+    md+= f'**Durée:** {duration}'
+    display_md(md)
+    path2svg = pwy + 'svg/'
+    md = '<p style="text-align: center"><img width="800px" src="' + path2svg + 'logoFin.svg" style="margin-left:auto; margin-right:auto"/></p>'
+    display_md(md)

pyphyschemtools/visualID_Eng.py

@@ -0,0 +1,175 @@
+import os, sys, platform
+import datetime, time
+#from IPython.core.display import display,Image,Markdown,HTML
+from IPython.display import display,Image,Markdown,HTML
+from urllib.request import urlopen
+
+__author__ = "Romuald POTEAU"
+__maintainer__ =  "Romuald POTEAU"
+__email__ = "romuald.poteau@univ-tlse3.fr"
+__status__ = "Development"
+
+# Get the absolute path to this file's directory within the package
+_PKG_PATH = os.path.dirname(__file__)
+
+_start_time   = None
+_end_time     = None
+_chrono_start = None
+_chrono_stop  = None
+
+class color:
+   PURPLE = '\033[95m'
+   CYAN = '\033[96m'
+   DARKCYAN = '\033[36m'
+   BLUE = '\033[94m'
+   GREEN = '\033[92m'
+   YELLOW = '\033[93m'
+   RED = '\033[91m'
+   BOLD = '\033[1m'
+   UNDERLINE = '\033[4m'
+   OFF = '\033[0m'
+
+class fg:
+    PURPLE = '\033[95m'
+    CYAN = '\033[96m'
+    DARKCYAN = '\033[36m'
+    BLUE = '\033[94m'
+    GREEN = '\033[92m'
+    YELLOW = '\033[93m'
+    RED = '\033[91m'
+    LIGHTGRAY = "\033[37m"
+    DARKGRAY = "\033[90m"    
+    BLACK = '\033[30m'
+    WHITE = "\033[38;5;231m"
+    OFF = '\033[0m'
+class hl:
+    BLINK = "\033[5m"
+    blink = "\033[25m" #reset blink
+    BOLD = '\033[1m'
+    bold = "\033[21m" #reset bold
+    UNDERL = '\033[4m'
+    underl = "\033[24m" #reset underline
+    ITALIC = "\033[3m"
+    italic = "\033[23m"
+    OFF = '\033[0m'
+class bg:
+    DARKRED = "\033[38;5;231;48;5;52m"
+    DARKREDB = "\033[38;5;231;48;5;52;1m"
+    LIGHTRED = "\033[48;5;217m"
+    LIGHTREDB = "\033[48;5;217;1m"
+    LIGHTYELLOW = "\033[48;5;228m"
+    LIGHTYELLOWB = "\033[48;5;228;1m"
+    LIGHTGREEN = "\033[48;5;156m"
+    LIGHTGREENB = "\033[48;5;156;1m"
+    LIGHTBLUE = "\033[48;5;117m"
+    LIGHTBLUEB = "\033[48;5;117;1m"
+    OFF = "\033[0m"
+
+
+def apply_css_style():
+    """
+    Explicitly reads and applies the visualID CSS stylesheet 
+    from the package resources.
+    """
+    css_path = os.path.join(_PKG_PATH, "resources", "css", "visualID.css")
+    if os.path.exists(css_path):
+        with open(css_path, "r") as f:
+            styles = f.read()
+        # Some CSS files might not have the <style> tag if they are raw CSS
+        if not styles.strip().startswith("<style>"):
+            styles = f"<style>{styles}</style>"
+        display(HTML(styles))
+    else:
+        print(f"[Warning] CSS file not found at {css_path}")
+
+def init(Research=False):
+    """
+    Initializes the notebook environment: applies CSS, 
+    displays the banner, and shows hostname/time.
+    """
+    global _start_time
+    _start_time = datetime.datetime.now()
+
+    # 1. Call the explicit CSS function
+    apply_css_style()
+    
+    # 2. Display the banner
+    banner = "pyPCBanner.svg" if Research else "pyPhysChemBanner.svg"
+    banner_path = os.path.join(_PKG_PATH, "resources", "svg", banner)
+    
+    if os.path.exists(banner_path):
+        with open(banner_path, "r") as f:
+            svg_data = f.read()
+        display(HTML(f'<div style="text-align: center;">{svg_data}</div>'))
+    
+    # 3. Environment Info
+    now = datetime.datetime.now().strftime("%A %d %B %Y, %H:%M:%S")
+    display(Markdown(f"**Environment initialized:** {now} on {platform.node()}"))
+
+def display_md(text):
+    display(Markdown(text))
+    
+def hdelay(sec):
+    return str(datetime.timedelta(seconds=int(sec)))    
+    
+# Return human delay like 01:14:28 543ms
+# delay can be timedelta or seconds
+def hdelay_ms(delay):
+    if type(delay) is not datetime.timedelta:
+        delay=datetime.timedelta(seconds=delay)
+    sec = delay.total_seconds()
+    hh = sec // 3600
+    mm = (sec // 60) - (hh * 60)
+    ss = sec - hh*3600 - mm*60
+    ms = (sec - int(sec))*1000
+    return f'{hh:02.0f}:{mm:02.0f}:{ss:02.0f} {ms:03.0f}ms'
+
+def chrono_start():
+    global _chrono_start, _chrono_stop
+    _chrono_start=time.time()
+
+# return delay in seconds or in humain format
+def chrono_stop(hdelay=False):
+    global _chrono_start, _chrono_stop
+    _chrono_stop = time.time()
+    sec = _chrono_stop - _chrono_start
+    if hdelay : return hdelay_ms(sec)
+    return sec
+
+def chrono_show():
+    print('\nDuration : ', hdelay_ms(time.time() - _chrono_start))
+
+def end():
+    """
+    Terminates the notebook session: displays duration, 
+    end time, and the termination logo from package resources.
+    """
+    global _start_time, _end_time
+    
+    # 1. Calcul du temps
+    _end_time = datetime.datetime.now()
+    end_str = _end_time.strftime("%A %d %B %Y, %H:%M:%S")
+    
+    # Calcul de la durée si _start_time existe
+    if _start_time:
+        duration = hdelay_ms(_end_time - _start_time)
+    else:
+        duration = "Unknown (init() was not called)"
+
+    # 2. Affichage des infos de fin
+    md = f'**End at:** {end_str}  \n'
+    md += f'**Duration:** {duration}'
+
+    # 3. Affichage du logo de fin (depuis le package)
+    # On suppose que le logo s'appelle logoEnd.svg et est dans resources/svg/
+    logo_path = os.path.join(_PKG_PATH, "resources", "svg", "logoEnd.svg")
+    
+    if os.path.exists(logo_path):
+        with open(logo_path, "r") as f:
+            svg_data = f.read()
+        display(HTML(f'<div style="text-align: center; width: 800px; margin: auto;">{svg_data}</div>'))
+    else:
+        # Fallback si le logo est manquant
+        print(f"[Warning] End logo not found at {logo_path}")
+    display_md(md)
+

pyphyschemtools-0.1.0.dist-info/METADATA

@@ -0,0 +1,38 @@
+Metadata-Version: 2.4
+Name: pyphyschemtools
+Version: 0.1.0
+Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
+Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
+Project-URL: Homepage, https://github.com/rpoteau/pyphyschemtools
+Project-URL: Repository, https://github.com/rpoteau/pyphyschemtools
+Project-URL: Changelog, https://github.com/rpoteau/pyphyschemtools/blob/main/CHANGELOG.md
+Project-URL: Documentation, https://github.com/rpoteau/pyphyschemtools/blob/main/README.md
+Project-URL: Issues, https://github.com/rpoteau/pyphyschemtools/issues
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+Requires-Dist: pandas
+Requires-Dist: matplotlib
+Requires-Dist: scipy
+Requires-Dist: ipywidgets
+Requires-Dist: jupyter
+Requires-Dist: Pillow
+Requires-Dist: openpyxl
+Requires-Dist: rdkit
+Requires-Dist: py3Dmol
+Provides-Extra: docs
+Requires-Dist: sphinx; extra == "docs"
+Requires-Dist: sphinx_rtd_theme; extra == "docs"
+Requires-Dist: myst-parser; extra == "docs"
+Requires-Dist: numpydoc; extra == "docs"
+Dynamic: license-file
+
+<div style="text-align:center">
+<img src="https://raw.githubusercontent.com/rpoteau/pyphyschemtools/main/pyphyschemtools/icons-logos-banner/tools4pyPC_banner.png" alt="t4pyPCbanner" width="800"/>
+</div>
+
+# pyPhysChemTools
+
+
+

pyphyschemtools-0.1.0.dist-info/RECORD

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