PyThermoLinkDB 1.3.0__tar.gz → 1.3.2__tar.gz

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/PKG-INFO

@@ -1,10 +1,14 @@
 Metadata-Version: 2.4
 Name: PyThermoLinkDB
-Version: 1.3.0
+Version: 1.3.2
 Summary: PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.
+Home-page: https://github.com/sinagilassi/PyThermoLinkDB
 Author: Sina Gilassi
 Author-email: <sina.gilassi@gmail.com>
 License: MIT
+Project-URL: Documentation, https://pythermolinkdb.readthedocs.io/en/latest/
+Project-URL: Source, https://github.com/sinagilassi/PyThermoLinkDB
+Project-URL: Tracker, https://github.com/sinagilassi/PyThermoLinkDB/issues
 Keywords: chemical engineering,thermodynamics,PyThermoDB
 Classifier: Development Status :: 1 - Planning
 Classifier: Intended Audience :: Education
@@ -22,9 +26,11 @@ Dynamic: author-email
 Dynamic: classifier
 Dynamic: description
 Dynamic: description-content-type
+Dynamic: home-page
 Dynamic: keywords
 Dynamic: license
 Dynamic: license-file
+Dynamic: project-url
 Dynamic: requires-dist
 Dynamic: requires-python
 Dynamic: summary

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/PyThermoLinkDB.egg-info/PKG-INFO

@@ -1,10 +1,14 @@
 Metadata-Version: 2.4
 Name: PyThermoLinkDB
-Version: 1.3.0
+Version: 1.3.2
 Summary: PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.
+Home-page: https://github.com/sinagilassi/PyThermoLinkDB
 Author: Sina Gilassi
 Author-email: <sina.gilassi@gmail.com>
 License: MIT
+Project-URL: Documentation, https://pythermolinkdb.readthedocs.io/en/latest/
+Project-URL: Source, https://github.com/sinagilassi/PyThermoLinkDB
+Project-URL: Tracker, https://github.com/sinagilassi/PyThermoLinkDB/issues
 Keywords: chemical engineering,thermodynamics,PyThermoDB
 Classifier: Development Status :: 1 - Planning
 Classifier: Intended Audience :: Education
@@ -22,9 +26,11 @@ Dynamic: author-email
 Dynamic: classifier
 Dynamic: description
 Dynamic: description-content-type
+Dynamic: home-page
 Dynamic: keywords
 Dynamic: license
 Dynamic: license-file
+Dynamic: project-url
 Dynamic: requires-dist
 Dynamic: requires-python
 Dynamic: summary

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/PyThermoLinkDB.egg-info/SOURCES.txt

@@ -17,4 +17,5 @@ pyThermoLinkDB/docs/thermolink.py
 pyThermoLinkDB/docs/utils.py
 test/test-1.py
 test/test-2.py
-test/test-3.py
+test/test-3.py
+test/test-4.py

pythermolinkdb-1.3.2/pyThermoLinkDB/__init__.py

@@ -0,0 +1,4 @@
+from .config import __author__, __version__, __description__
+from .app import init
+
+__all__ = ["__author__", "__version__", "__description__", "init"]

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/pyThermoLinkDB/app.py

@@ -1,7 +1,6 @@
 # import packages/modules
 
 # local
-from .config import __version__, __author__, __description__
 from .docs import ThermoDBHub
 
 

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/pyThermoLinkDB/config/settings.py

@@ -1,7 +1,7 @@
 # setting
 
 # version
-__version__ = "1.3.0"
+__version__ = "1.3.2"
 # author
 __author__ = "Sina Gilassi"
 # description

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/pyThermoLinkDB/docs/thermodbhub.py

@@ -49,11 +49,12 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Getting components failed!, ', e)
 
-    def config_thermodb_rule(self,
-                             config_file: str | Path,
-                             names: Optional[List[str]] = None,
-                             disp: bool = False
-                             ) -> bool | str:
+    def config_thermodb_rule(
+        self,
+        config_file: str | Path,
+        names: Optional[List[str]] = None,
+        disp: bool = False
+    ) -> bool | str:
         '''
         Configs thermodb rule defined for each component
 
@@ -239,10 +240,11 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Configuration failed!, ', e)
 
-    def add_thermodb_rule(self,
-                          item: str,
-                          rules: dict
-                          ) -> bool | str:
+    def add_thermodb_rule(
+        self,
+        item: str,
+        rules: dict
+    ) -> bool | str:
         '''
         Adds or update a thermodb rule for a thermodb rule item.
 
@@ -381,7 +383,7 @@ class ThermoDBHub(ThermoLink):
             # NOTE: check if log_info is empty
             if len(log_info) == 1:
                 # log warning
-                log_ = f"No thermodb rule found!"
+                log_ = "No thermodb rule found!"
                 # log warning
                 log_info.append(log_)
 
@@ -391,9 +393,10 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Adding new rule failed!, ', e)
 
-    def delete_thermodb_rule(self,
-                             name: str
-                             ) -> bool:
+    def delete_thermodb_rule(
+        self,
+        name: str
+    ) -> bool:
         '''
         Deletes an item from thermodb rule
 
@@ -421,10 +424,11 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Deleting rule failed!, ', e)
 
-    def add_thermodb(self,
-                     name: str,
-                     data: CompBuilder
-                     ) -> bool:
+    def add_thermodb(
+        self,
+        name: str,
+        data: CompBuilder
+    ) -> bool:
         '''
         Adds new thermodb such as: CO2_thermodb
 
@@ -449,10 +453,11 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Adding new record failed!, ', e)
 
-    def update_thermodb(self,
-                        name,
-                        data: CompBuilder
-                        ) -> bool:
+    def update_thermodb(
+        self,
+        name,
+        data: CompBuilder
+    ) -> bool:
         '''
         Updates existing record
 
@@ -599,6 +604,31 @@ class ThermoDBHub(ThermoLink):
         except Exception as e:
             raise Exception('Building data/equation source failed!, ', e)
 
+    def clean(self):
+        '''
+        Cleans thermodb including thermodb, thermodb_rule, and hub
+
+        Parameters
+        ----------
+        None
+
+        Returns
+        -------
+        None
+        '''
+        try:
+            # reset
+            self._thermodb = {}
+            # reset
+            self._thermodb_rule = {}
+            # reset
+            self._hub = {}
+
+            # res
+            return True
+        except Exception as e:
+            raise Exception('Cleaning data/equation source failed!, ', e)
+
     def check(self):
         '''
         Checks data/equation source

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/setup.py

@@ -10,9 +10,11 @@ with codecs.open(os.path.join(here, "README.md"), encoding="utf-8") as fh:
 APP_NAME = 'PyThermoLinkDB'
 AUTHOR = 'Sina Gilassi'
 EMAIL = "<sina.gilassi@gmail.com>"
-VERSION = '1.3.0'
+VERSION = '1.3.2'
 DESCRIPTION = 'PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.'
 LONG_DESCRIPTION = "PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications. It enables seamless thermodynamic data exchange, integration, and analysis. With PyThermoLinkDB, developers can easily link PyThermoDB to various tools, frameworks, and databases, streamlining thermodynamic workflows."
+HOME_PAGE = 'https://github.com/sinagilassi/PyThermoLinkDB'
+DOCUMENTATION = "https://pythermolinkdb.readthedocs.io/en/latest/"
 
 # Setting up
 setup(
@@ -21,6 +23,12 @@ setup(
     author=AUTHOR,
     author_email=EMAIL,
     description=DESCRIPTION,
+    url=HOME_PAGE,
+    project_urls={
+        'Documentation': DOCUMENTATION,
+        'Source': HOME_PAGE,
+        'Tracker': f'{HOME_PAGE}/issues',
+    },
     long_description_content_type="text/markdown",
     long_description=long_description,
     packages=find_packages(exclude=['tests', '*.tests', '*.tests.*']),

{pythermolinkdb-1.3.0 → pythermolinkdb-1.3.2}/test/test-3.py

@@ -147,7 +147,7 @@ toluene:
     vapor-pressure: VaPr
 """
 
-thermodb_config_content = """
+thermodb_config_content_2 = """
 # ThermoDB Config
 
 ## CO2
@@ -214,7 +214,7 @@ thermodb_config_content = """
         vapor-pressure: VaPr
 """
 
-thermodb_config_content = """
+thermodb_config_content_3 = """
 # CO2
 - DATA:
 Pc: Pc
@@ -290,6 +290,17 @@ print(thub1.hub)
 # check
 print(thub1.check())
 
+# NOTE: clean
+# thub1.clean()
+# # hub
+# print(thub1.hub)
+# # check
+# print(thub1.check())
+# # build
+# datasource, equationsource = thub1.build()
+# print(datasource)
+# print(equationsource)
+
 # =======================================
 # ✅ TEST
 # =======================================

pythermolinkdb-1.3.2/test/test-4.py

@@ -0,0 +1,365 @@
+# import packages/modules
+import os
+from rich import print
+import pyThermoLinkDB as ptdblink
+import pyThermoDB as ptdb
+
+# check version
+print(ptdblink.__version__)
+print(ptdb.__version__)
+# author
+print(ptdblink.__author__)
+
+# =======================================
+# 🌍 LOAD THERMODB
+# =======================================
+
+# SECTION CO2
+CO2_thermodb_file = os.path.join(
+    os.getcwd(), 'test', 'carbon dioxide-1.pkl')
+# load
+CO2_thermodb = ptdb.load_thermodb(CO2_thermodb_file)
+print(type(CO2_thermodb))
+
+# check
+print(CO2_thermodb.check())
+
+# SECTION 🧪 methanol
+# thermodb file name
+MeOH_thermodb_file = os.path.join(os.getcwd(), 'test', 'methanol-1.pkl')
+print(f"thermodb file: {MeOH_thermodb_file}")
+# load
+MeOH_thermodb = ptdb.load_thermodb(MeOH_thermodb_file)
+print(type(MeOH_thermodb))
+
+MeOH_thermodb
+
+# check
+print(MeOH_thermodb.check())
+
+# SECTION 🧪 toluene
+# thermodb file name
+toluene_thermodb_file = os.path.join(
+    os.getcwd(), 'test', 'toluene-1.pkl')
+print(f"thermodb file: {toluene_thermodb_file}")
+# load
+toluene_thermodb = ptdb.load_thermodb(toluene_thermodb_file)
+print(type(toluene_thermodb))
+
+# SECTION 🔬 nrtl
+# thermodb file name
+nrtl_thermodb_file = os.path.join(
+    os.getcwd(), 'test', 'thermodb_nrtl_1.pkl')
+print(f"thermodb file: {nrtl_thermodb_file}")
+# load
+nrtl_thermodb = ptdb.load_thermodb(nrtl_thermodb_file)
+print(type(nrtl_thermodb))
+
+# check
+print(nrtl_thermodb.check())
+
+# =======================================
+# 🛠️ INIT THERMODB HUB
+# =======================================
+# init thermodb hub
+thub1 = ptdblink.init()
+print(type(thub1))
+
+# add component thermodb
+thub1.add_thermodb('MeOH', MeOH_thermodb)
+thub1.add_thermodb('CO2', CO2_thermodb)
+thub1.add_thermodb('toluene', toluene_thermodb)
+# matrix data
+thub1.add_thermodb('NRTL', nrtl_thermodb)
+
+# get components
+print(thub1.items())
+
+# =======================================
+# ⚙️ THERMODB LINK CONFIGURATION
+# =======================================
+# add thermodb rule
+# define thermodb rule
+# yml file
+thermodb_config_file = os.path.join(os.getcwd(), 'test', 'thermodb_config.yml')
+
+# md file
+thermodb_config_file = os.path.join(os.getcwd(), 'test', 'thermodb_config.md')
+
+# txt file
+thermodb_config_file = os.path.join(os.getcwd(), 'test', 'thermodb_config.txt')
+
+# all components
+# res_ = thub1.config_thermodb_rule(thermodb_config_file)
+# print(res_)
+
+
+# NOTE: content
+thermodb_config_content = """
+CO2:
+  DATA:
+    Pc: Pc
+    Tc: Tc
+    AcFa: AcFa
+  EQUATIONS:
+    vapor-pressure: VaPr
+    heat-capacity: Cp_IG
+acetylene:
+  DATA:
+    Pc: Pc
+    Tc: Tc
+    AcFa: AcFa
+  EQUATIONS:
+    vapor-pressure: VaPr
+EtOH:
+  DATA:
+    Pc: Pc1
+    Tc: Tc2
+    AcFa: AcFa3
+  EQUATIONS:
+    vapor-pressure: VaPr
+MeOH:
+  DATA:
+    Pc: Pc
+    Tc: Tc
+    AcFa: AcFa
+  EQUATIONS:
+    vapor-pressure: VaPr
+    heat-capacity: Cp_LIQ
+n-butane:
+  DATA:
+    Pc: Pc
+    Tc: Tc
+    AcFa: AcFa
+  EQUATIONS:
+    vapor-pressure: VaPr
+NRTL:
+  DATA:
+    Alpha: alpha_i_j
+  EQUATIONS:
+    nrtl_tau: tau_i_j
+toluene:
+  DATA:
+    Pc: Pc
+    Tc: Tc
+    AcFa: AcFa
+  EQUATIONS:
+    vapor-pressure: VaPr
+"""
+
+thermodb_config_content_2 = """
+# ThermoDB Config
+
+## CO2
+
+    - DATA:
+        Pc: Pc
+        Tc: Tc
+        AcFa: AcFa
+    - EQUATIONS:
+        vapor-pressure: VaPr
+        heat-capacity: Cp_IG
+
+## acetylene
+
+    - DATA:
+        Pc: Pc
+        Tc: Tc
+        AcFa: AcFa
+    - EQUATIONS:
+        vapor-pressure: VaPr
+
+## EtOH
+
+    - DATA:
+        Pc: Pc1
+        Tc: Tc2
+        AcFa: AcFa3
+    - EQUATIONS:
+        vapor-pressure: VaPr
+
+## MeOH
+
+    -DATA:
+        Pc: Pc
+        Tc: Tc
+        AcFa: AcFa
+    - EQUATIONS:
+        vapor-pressure: VaPr
+        heat-capacity: Cp_LIQ
+
+## n-butane
+
+    - DATA:
+        Pc: Pc
+        Tc: Tc
+        AcFa: AcFa
+    - EQUATIONS:
+        vapor-pressure: VaPr
+
+## NRTL
+
+    - DATA:
+        Alpha: alpha_i_j
+    - EQUATIONS:
+        nrtl_tau: tau_i_j
+
+## toluene
+
+    - DATA:
+        Pc: Pc
+        Tc: Tc
+        AcFa: AcFa
+    - EQUATIONS:
+        vapor-pressure: VaPr
+"""
+
+thermodb_config_content_3 = """
+# CO2
+- DATA:
+Pc: Pc
+Tc: Tc
+AcFa: AcFa
+- EQUATIONS:
+vapor-pressure: VaPr
+heat-capacity: Cp_IG
+
+# acetylene
+- DATA:
+Pc: Pc
+Tc: Tc
+AcFa: AcFa
+- EQUATIONS:
+vapor-pressure: VaPr
+
+# EtOH
+- DATA:
+Pc: Pc1
+Tc: Tc2
+AcFa: AcFa3
+- EQUATIONS:
+vapor-pressure: VaPr
+
+# MeOH
+-DATA:
+Pc: Pc
+Tc: Tc
+AcFa: AcFa
+- EQUATIONS:
+vapor-pressure: VaPr
+heat-capacity: Cp_LIQ
+
+# n-butane
+- DATA:
+Pc: Pc
+Tc: Tc
+AcFa: AcFa
+- EQUATIONS:
+vapor-pressure: VaPr
+
+# NRTL
+- DATA:
+Alpha: alpha_i_j
+- EQUATIONS:
+nrtl_tau: tau_i_j
+
+# toluene
+- DATA:
+Pc: Pc
+Tc: Tc
+AcFa: AcFa
+- EQUATIONS:
+vapor-pressure: VaPr
+"""
+
+
+res_ = thub1.config_thermodb_rule(thermodb_config_content)
+print(res_)
+
+
+# =======================================
+# 🏗️ BUILD
+# =======================================
+datasource, equationsource = thub1.build()
+print(datasource)
+print(equationsource)
+
+# hub
+print(thub1.hub)
+
+# check
+print(thub1.check())
+
+# NOTE: clean
+thub1.clean()
+# hub
+print(thub1.hub)
+# check
+print(thub1.check())
+# build
+datasource, equationsource = thub1.build()
+print(datasource)
+print(equationsource)
+
+# =======================================
+# 🛠️ AFTER CLEANING HUB
+# =======================================
+# NOTE: already initialized
+# add component thermodb
+thub1.add_thermodb('MeOH', MeOH_thermodb)
+thub1.add_thermodb('CO2', CO2_thermodb)
+thub1.add_thermodb('toluene', toluene_thermodb)
+# matrix data
+thub1.add_thermodb('NRTL', nrtl_thermodb)
+
+# get components
+print(thub1.items())
+
+
+# NOTE: re-configure thermodb rule
+res_ = thub1.config_thermodb_rule(thermodb_config_content)
+print(res_)
+
+
+# NOTE: build again
+datasource, equationsource = thub1.build()
+print(datasource)
+print(equationsource)
+
+# hub
+print(thub1.hub)
+
+# check
+print(thub1.check())
+
+# =======================================
+# ✅ TEST
+# =======================================
+# CO2 data
+dt1_ = datasource['CO2']['Pc']
+print(type(dt1_))
+print(dt1_)
+
+# MeOH data
+dt2_ = datasource['MeOH']['Tc']
+print(type(dt2_))
+print(dt2_)
+
+# NRTL data
+dt3_ = datasource['NRTL']['alpha_i_j']
+print(type(dt3_))
+print(dt3_.ij("Alpha_methanol_ethanol"))
+
+# CO2 equation
+eq1_ = equationsource['CO2']['Cp_IG']
+print(type(eq1_))
+print(eq1_)
+print(eq1_.args)
+print(eq1_.cal(T=298.15))
+
+# nrtl equation
+eq2_ = equationsource['NRTL']['tau_i_j']
+print(type(eq2_))
+print(eq2_)
+print(eq2_.args)
+print(eq2_.cal(T=298.15))

pythermolinkdb-1.3.0/pyThermoLinkDB/__init__.py

@@ -1,3 +0,0 @@
-from .app import __author__, __version__, __description__, init
-
-__all__ = ["__author__", "__version__", "__description__", "init"]