pyglenn 0.1.2__tar.gz

pyglenn-0.1.2/LICENSE

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+MIT License
+
+Copyright (c) 2024 Glenn
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

pyglenn-0.1.2/MANIFEST.in

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+include README.md
+include LICENSE
+include pyproject.toml
+
+recursive-include src/pyglenn/data *.inp
+recursive-include docs *.md *.txt
+
+prune tests
+prune conda.recipe
+global-exclude __pycache__
+global-exclude *.pyc
+global-exclude .DS_Store

pyglenn-0.1.2/PKG-INFO

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+Metadata-Version: 2.4
+Name: pyglenn
+Version: 0.1.2
+Summary: Thermochemical properties calculator — computes Cp(T), H°(T), S°(T) from NASA polynomial coefficients stored in SQLite
+Author-email: "Dr. Reginaldo G. Leão Jr." <prof.reginaldo.leao@gmail.com>
+License-Expression: MIT
+Project-URL: Homepage, https://profleao.github.io/pyglenn
+Project-URL: Repository, https://github.com/ProfLeao/pyglenn
+Project-URL: Issues, https://github.com/ProfLeao/pyglenn/issues
+Keywords: thermochemistry,thermodynamics,NASA-polynomials,heat-capacity,enthalpy,entropy
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Provides-Extra: dev
+Requires-Dist: pytest>=7.0; extra == "dev"
+Requires-Dist: pytest-cov>=4.0; extra == "dev"
+Requires-Dist: ruff>=0.5.0; extra == "dev"
+Requires-Dist: mypy>=1.10.0; extra == "dev"
+Requires-Dist: pre-commit>=3.7.0; extra == "dev"
+Provides-Extra: examples
+Requires-Dist: jupyterlab>=4.0; extra == "examples"
+Requires-Dist: matplotlib>=3.7; extra == "examples"
+Provides-Extra: doc
+Requires-Dist: sphinx>=7.0; extra == "doc"
+Requires-Dist: renku-sphinx-theme>=0.5.0; extra == "doc"
+Requires-Dist: myst-nb>=1.1.0; extra == "doc"
+Requires-Dist: matplotlib>=3.7; extra == "doc"
+Dynamic: license-file
+
+# pyglenn — Thermochemical Properties Calculator
+
+[![CI](https://github.com/ProfLeao/pyglenn/actions/workflows/ci.yml/badge.svg)](https://github.com/ProfLeao/pyglenn/actions/workflows/ci.yml)
+[![Docs](https://github.com/ProfLeao/pyglenn/actions/workflows/docs.yml/badge.svg)](https://profleao.github.io/pyglenn)
+[![License: MIT](https://img.shields.io/badge/License-MIT-green.svg)](https://opensource.org/licenses/MIT)
+
+Computes **Cp(T)**, **H°(T)**, **S°(T)** from NASA polynomial coefficients stored in a SQLite database, converted from FORTRAN `thermo.inp` files.
+
+**Author:** Dr. Reginaldo G. Leão Jr. — [prof.reginaldo.leao@gmail.com](mailto:prof.reginaldo.leao@gmail.com)
+
+📖 **Documentation:** [profleao.github.io/pyglenn](https://profleao.github.io/pyglenn)
+
+## Features
+
+- Parse NASA-format `thermo.inp` (FORTRAN Appendix C) → SQLite3 database
+- Query species by name, phase, molecular weight
+- Calculate Cp(T), H°(T), S°(T) at any valid temperature
+- Enthalpy of formation lookup
+- Enthalpy change between two temperatures
+- Command-line interface
+- ~2030 species, 3772 temperature intervals
+
+## Installation
+
+### From PyPI (pip)
+
+```bash
+pip install pyglenn
+```
+
+### From source
+
+```bash
+git clone https://github.com/ProfLeao/pyglenn.git
+cd pyglenn
+pip install .
+```
+
+### Conda
+
+```bash
+conda build conda.recipe/
+conda install --use-local pyglenn
+```
+
+## Quick Start
+
+The database is **bundled with the package** — no manual build step needed.
+
+### Python API
+
+```python
+from pyglenn import ThermochemicalCalculator
+
+# No need to specify a DB file — uses the bundled thermo.db
+calc = ThermochemicalCalculator()
+calc.connect()
+
+# Find O2
+species = calc.get_available_species('O2')
+o2 = species[0]
+
+# Calculate properties at 1000 K
+props = calc.calculate_properties(o2['id'], 1000.0)
+print(f"Cp = {props['cp']:.2f} J/(mol·K)")
+print(f"H° = {props['h_relative']:.1f} J/mol")
+print(f"S° = {props['s']:.3f} J/(mol·K)")
+
+calc.close()
+```
+
+Or use the **context manager** for automatic cleanup:
+
+```python
+from pyglenn import ThermochemicalCalculator
+
+with ThermochemicalCalculator() as calc:
+    species = calc.get_available_species('CH4')
+    props = calc.calculate_properties(species[0]['id'], 500.0)
+    print(f"Cp = {props['cp']:.2f} J/(mol·K)")
+```
+
+### CLI
+
+```bash
+pyglenn query -s O2
+```
+
+### Rebuilding the database
+
+Only needed if the database is corrupted or you modify ``thermo.inp`` manually:
+
+```bash
+pyglenn build -i thermo.inp -o thermo.db
+```
+
+## Database Structure
+
+| Table | Description |
+|---|---|
+| `species` | Chemical species (name, formula, phase, MW, ΔH°f) |
+| `temperature_intervals` | Valid T ranges per species |
+| `coefficients` | NASA-7 polynomial coefficients (a1–a7, b1, b2) |
+| `file_metadata` | Global file metadata |
+
+## Requirements
+
+- Python ≥ 3.9
+- SQLite3 (stdlib)
+
+## License
+
+MIT — see [LICENSE](LICENSE) file.

pyglenn-0.1.2/README.md

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+# pyglenn — Thermochemical Properties Calculator
+
+[![CI](https://github.com/ProfLeao/pyglenn/actions/workflows/ci.yml/badge.svg)](https://github.com/ProfLeao/pyglenn/actions/workflows/ci.yml)
+[![Docs](https://github.com/ProfLeao/pyglenn/actions/workflows/docs.yml/badge.svg)](https://profleao.github.io/pyglenn)
+[![License: MIT](https://img.shields.io/badge/License-MIT-green.svg)](https://opensource.org/licenses/MIT)
+
+Computes **Cp(T)**, **H°(T)**, **S°(T)** from NASA polynomial coefficients stored in a SQLite database, converted from FORTRAN `thermo.inp` files.
+
+**Author:** Dr. Reginaldo G. Leão Jr. — [prof.reginaldo.leao@gmail.com](mailto:prof.reginaldo.leao@gmail.com)
+
+📖 **Documentation:** [profleao.github.io/pyglenn](https://profleao.github.io/pyglenn)
+
+## Features
+
+- Parse NASA-format `thermo.inp` (FORTRAN Appendix C) → SQLite3 database
+- Query species by name, phase, molecular weight
+- Calculate Cp(T), H°(T), S°(T) at any valid temperature
+- Enthalpy of formation lookup
+- Enthalpy change between two temperatures
+- Command-line interface
+- ~2030 species, 3772 temperature intervals
+
+## Installation
+
+### From PyPI (pip)
+
+```bash
+pip install pyglenn
+```
+
+### From source
+
+```bash
+git clone https://github.com/ProfLeao/pyglenn.git
+cd pyglenn
+pip install .
+```
+
+### Conda
+
+```bash
+conda build conda.recipe/
+conda install --use-local pyglenn
+```
+
+## Quick Start
+
+The database is **bundled with the package** — no manual build step needed.
+
+### Python API
+
+```python
+from pyglenn import ThermochemicalCalculator
+
+# No need to specify a DB file — uses the bundled thermo.db
+calc = ThermochemicalCalculator()
+calc.connect()
+
+# Find O2
+species = calc.get_available_species('O2')
+o2 = species[0]
+
+# Calculate properties at 1000 K
+props = calc.calculate_properties(o2['id'], 1000.0)
+print(f"Cp = {props['cp']:.2f} J/(mol·K)")
+print(f"H° = {props['h_relative']:.1f} J/mol")
+print(f"S° = {props['s']:.3f} J/(mol·K)")
+
+calc.close()
+```
+
+Or use the **context manager** for automatic cleanup:
+
+```python
+from pyglenn import ThermochemicalCalculator
+
+with ThermochemicalCalculator() as calc:
+    species = calc.get_available_species('CH4')
+    props = calc.calculate_properties(species[0]['id'], 500.0)
+    print(f"Cp = {props['cp']:.2f} J/(mol·K)")
+```
+
+### CLI
+
+```bash
+pyglenn query -s O2
+```
+
+### Rebuilding the database
+
+Only needed if the database is corrupted or you modify ``thermo.inp`` manually:
+
+```bash
+pyglenn build -i thermo.inp -o thermo.db
+```
+
+## Database Structure
+
+| Table | Description |
+|---|---|
+| `species` | Chemical species (name, formula, phase, MW, ΔH°f) |
+| `temperature_intervals` | Valid T ranges per species |
+| `coefficients` | NASA-7 polynomial coefficients (a1–a7, b1, b2) |
+| `file_metadata` | Global file metadata |
+
+## Requirements
+
+- Python ≥ 3.9
+- SQLite3 (stdlib)
+
+## License
+
+MIT — see [LICENSE](LICENSE) file.

pyglenn-0.1.2/docs/DATABASE_DOCUMENTATION.txt

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+================================================================================
+SQLite3 DATABASE - DOCUMENTATION
+File: thermo.db
+================================================================================
+
+DESCRIPTION:
+This database contains thermochemical data in structured format,
+converted from the thermo.inp file (NASA FORTRAN format) following the
+record logic defined in TABLE C1 (Appendix C).
+
+================================================================================
+
+TABLE STRUCTURE:
+
+1. file_metadata
+   ├─ id (INTEGER PRIMARY KEY)
+   ├─ temp_min_global (REAL) - Global minimum temperature
+   ├─ temp_500_K (REAL) - Temperature at 500K
+   ├─ temp_1500_K (REAL) - Temperature at 1500K
+   ├─ temp_max_global (REAL) - Global maximum temperature
+   ├─ reference_date (TEXT) - File reference date
+   └─ total_species (INTEGER) - Total number of species
+
+2. species
+   ├─ id (INTEGER PRIMARY KEY AUTOINCREMENT)
+   ├─ name (TEXT UNIQUE) - Species name or formula
+   ├─ formula (TEXT) - Extracted chemical formula
+   ├─ comments (TEXT) - Comments and data sources
+   ├─ reference_code (TEXT) - Reference code (g, j, tpis, n, bar, etc.)
+   ├─ phase (TEXT) - Phase: 'gas' or 'condensed'
+   ├─ molecular_weight (REAL) - Molecular weight in g/mol
+   ├─ heat_of_formation_298K (REAL) - Heat of formation at 298.15 K in J/mol
+   ├─ num_intervals (INTEGER) - Number of temperature intervals
+   └─ created_at (TIMESTAMP) - Record creation date/time
+
+3. temperature_intervals
+   ├─ id (INTEGER PRIMARY KEY AUTOINCREMENT)
+   ├─ species_id (INTEGER FK) - Reference to species table
+   ├─ interval_number (INTEGER) - Interval number (1, 2, 3...)
+   ├─ temp_min (REAL NOT NULL) - Minimum temperature in K
+   ├─ temp_max (REAL NOT NULL) - Maximum temperature in K
+   └─ h_298_to_0 (REAL) - H(298.15) - H(0) in J/mol (if available)
+
+4. coefficients
+   ├─ id (INTEGER PRIMARY KEY AUTOINCREMENT)
+   ├─ interval_id (INTEGER FK UNIQUE) - Reference to temperature_intervals table
+   ├─ a1 (REAL) - Coefficient a1
+   ├─ a2 (REAL) - Coefficient a2
+   ├─ a3 (REAL) - Coefficient a3
+   ├─ a4 (REAL) - Coefficient a4
+   ├─ a5 (REAL) - Coefficient a5
+   ├─ a6 (REAL) - Coefficient a6
+   ├─ a7 (REAL) - Coefficient a7
+   ├─ b1 (REAL) - Integration constant b1 (enthalpy)
+   └─ b2 (REAL) - Integration constant b2 (entropy)
+
+================================================================================
+
+RELATIONSHIPS:
+
+species (1) ──────── (N) temperature_intervals ──────── (1) coefficients
+   id                  species_id                        interval_id
+
+================================================================================
+
+POLYNOMIAL EQUATIONS USED:
+
+Heat Capacity:
+  Cp(T)/R = a1·T⁻² + a2·T⁻¹ + a3 + a4·T + a5·T² + a6·T³ + a7·T⁴
+
+Relative Enthalpy:
+  H°(T)/RT = -a1·T⁻² + a2·ln(T) + a3 + a4·T/2 + a5·T²/3 + a6·T³/4 + a7·T⁴/5 + b1/T
+
+Relative Entropy:
+  S°(T)/R = -a1·T⁻²/2 - a2·T⁻¹ + a3·ln(T) + a4·T + a5·T²/2 + a6·T³/3 + a7·T⁴/4 + b2
+
+================================================================================
+
+SQL QUERY EXAMPLES:
+
+1. List all species:
+   SELECT id, name, phase, molecular_weight, heat_of_formation_298K 
+   FROM species 
+   LIMIT 10;
+
+2. Search species by name:
+   SELECT s.*, ti.temp_min, ti.temp_max, c.*
+   FROM species s
+   JOIN temperature_intervals ti ON s.id = ti.species_id
+   JOIN coefficients c ON ti.id = c.interval_id
+   WHERE s.name = 'O2'
+   ORDER BY ti.interval_number;
+
+3. Find species in a temperature range:
+   SELECT DISTINCT s.name, s.phase, ti.temp_min, ti.temp_max
+   FROM species s
+   JOIN temperature_intervals ti ON s.id = ti.species_id
+   WHERE ti.temp_min <= 1000 AND ti.temp_max >= 1000
+   ORDER BY s.name;
+
+4. Count species by phase:
+   SELECT phase, COUNT(*) as count
+   FROM species
+   GROUP BY phase;
+
+5. Database statistics:
+   SELECT 
+     (SELECT COUNT(*) FROM species) as total_species,
+     (SELECT COUNT(*) FROM temperature_intervals) as total_intervals,
+     (SELECT COUNT(*) FROM coefficients) as total_coeff_sets,
+     (SELECT AVG(molecular_weight) FROM species) as avg_molecular_weight
+   FROM file_metadata;
+
+================================================================================
+
+LOADING INFORMATION:
+
+• Total Species Loaded: 2030
+• Total Temperature Intervals: 3772
+• Total Coefficient Sets: 3772
+• Skipped Data Lines: 100 (malformed or inconsistent lines)
+
+================================================================================
+
+IMPORTANT NOTES:
+
+1. The database uses Foreign Key (FOREIGN KEY) with DELETE CASCADE
+   to maintain referential integrity.
+
+2. Each species can have multiple temperature intervals for better
+   accuracy in polynomial equations across different ranges.
+
+3. Coefficients with NULL value indicate absence of data in that field.
+
+4. Phase is classified as:
+   - 'gas': for gaseous species (code = 0)
+   - 'condensed': for condensed species (code ≠ 0)
+
+5. To convert between coefficient notation, all numbers
+   in FORTRAN notation (e.g., 1.5D+03) were converted to Python float.
+
+6. Temperature in Kelvin (K), Energy in Joules (J), Heat Capacity in J/(mol·K)
+
+================================================================================
+
+DATA REFERENCE CODES:
+
+  g  - Glenn Research Center
+  j  - NIST-JANAF Thermochemical Tables (Chase, 1998)
+  tpis - Thermodynamic Properties of Individual Substances (Gurvich, 1978-1996)
+  n  - TRC Thermodynamic Tables (NIST)
+  bar - Barin: Thermochemical Data of Pure Substances (Barin, 1989)
+  coda - CODATA Key Values for Thermodynamics (Cox, 1989)
+  srd - Standard Reference Data (J. Phys. Chem. Ref. Data journal)
+
+================================================================================

pyglenn-0.1.2/docs/README.txt

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+================================================================================
+README - THERMOCHEMICAL CONVERSION PROJECT (thermo.inp → SQLite3)
+================================================================================
+
+OVERVIEW:
+This project converts thermochemical data from FORTRAN format (thermo.inp)
+into a normalized SQLite3 database, facilitating queries and analysis
+of thermodynamic properties of chemical species.
+
+================================================================================
+
+PROJECT FILES:
+
+1. referencia.pdf / referencia.txt
+   - Documentation of Table C1 (original FORTRAN format)
+   - Describes the logic of FORTRAN records for thermochemical data
+
+2. logicofthermo.txt / logicofthermo.md
+   - Summary in Portuguese/English of FORTRAN record logic
+   - Explains structure: Records 1-5 and their meaning
+
+3. thermo.inp
+   - Original file with thermochemical data (FORTRAN format)
+   - Contains ~2030 species and their polynomial coefficients
+
+4. thermo_to_sqlite.py
+   - Python script that converts thermo.inp to SQLite3
+   - Uses robust parser to handle format variations
+   - Creates normalized structure with 4 main tables
+
+5. thermo.db
+   - Generated SQLite3 database
+   - 2030 species, 3772 temperature intervals
+   - 3772 polynomial coefficient sets
+
+6. query_thermo_db.py
+   - Example script with queries and calculations
+   - Demonstrates how to use the database for thermochemical analyses
+
+7. DATABASE_DOCUMENTATION.txt
+   - Complete SQLite3 schema documentation
+   - Includes SQL query examples
+
+8. conversion_log.txt
+   - Conversion execution log
+
+================================================================================
+
+DATABASE STRUCTURE:
+
+   ┌─────────────────┐
+   │ file_metadata   │ (file metadata)
+   └─────────────────┘
+           ↓
+   ┌─────────────────┐
+   │    species      │ (2030 chemical species)
+   │  (id, name...)  │
+   └─────────────────┘
+           ↓
+   ┌────────────────────────────┐
+   │ temperature_intervals      │ (3772 intervals)
+   │ (species_id, temp_min/max) │
+   └────────────────────────────┘
+           ↓
+   ┌──────────────────────────────┐
+   │    coefficients              │ (3772 sets)
+   │ (a1-a7, b1, b2 coefficients) │
+   └──────────────────────────────┘
+
+================================================================================
+
+HOW TO USE:
+
+1. CONVERT FILE (if necessary):
+   $ python thermo_to_sqlite.py
+   
+   Result:
+   - Creates/updates thermo.db file
+   - Log: conversion_log.txt
+
+2. QUERY DATABASE:
+   $ python query_thermo_db.py
+   
+   Examples executed:
+   - General statistics
+   - Species search
+   - Thermochemical calculations (Cp, H°, S°)
+   - Data pagination
+
+3. DIRECT SQL QUERIES:
+   $ sqlite3 thermo.db
+   
+   Examples:
+   .mode column
+   SELECT * FROM species LIMIT 5;
+   SELECT s.name, ti.temp_min, ti.temp_max 
+     FROM species s JOIN temperature_intervals ti ON s.id=ti.species_id 
+     WHERE s.name='O2';
+
+================================================================================
+
+DATA LOADED:
+
+✓ Species: 2030
+  - Gaseous: 1264
+  - Condensed: 766
+  
+✓ Temperature Intervals: 3772
+  - Global range: 200 K to 20000 K
+  - Multiple intervals per species for better accuracy
+  
+✓ Polynomial Coefficients: 3772 sets
+  - 7 coefficients (a1-a7) for Cp
+  - 2 integration constants (b1, b2)
+
+✓ Molecular Weight: ~3100 available data points
+  - Range: 0.0005 to ~500 g/mol
+
+================================================================================
+
+AVAILABLE FEATURES:
+
+1. Direct SQL queries to the database
+2. Calculation of thermodynamic properties:
+   - Cp(T)/R - Reduced heat capacity
+   - H°(T)/RT - Reduced relative enthalpy
+   - S°(T)/R - Reduced relative entropy
+3. Species search by:
+   - Exact or partial name
+   - Chemical formula
+   - Temperature range
+   - Phase (gas/condensed)
+4. Data analysis:
+   - General statistics
+   - Distribution by phase
+   - Molecular weights
+
+================================================================================
+
+POLYNOMIAL EQUATIONS:
+
+Data is stored as coefficients (a1-a7, b1-b2) that reproduce
+the following equations in specific temperature intervals:
+
+Cp(T)/R = a1·T⁻² + a2·T⁻¹ + a3 + a4·T + a5·T² + a6·T³ + a7·T⁴
+
+H°(T)/RT = -a1·T⁻² + a2·ln(T) + a3 + a4·T/2 + a5·T²/3 + 
+           a6·T³/4 + a7·T⁴/5 + b1/T
+
+S°(T)/R = -a1·T⁻²/2 - a2·T⁻¹ + a3·ln(T) + a4·T + a5·T²/2 + 
+          a6·T³/3 + a7·T⁴/4 + b2
+
+================================================================================
+
+EXAMPLE PROGRAMMATIC USE (Python):
+
+from query_thermo_db import ThermoDBQuery
+
+# Connect to database
+db = ThermoDBQuery('thermo.db')
+db.connect()
+
+# Search for species
+species = db.find_species('O2')
+print(species[0]['name'])  # O2
+
+# Get species data
+data = db.get_species_data(species[0]['id'])
+
+# Calculate Cp at 1000 K
+coeffs = data['intervals'][0]['coefficients']
+cp_r = db.calculate_cp(coeffs, 1000)
+print(f"Cp(1000K)/R = {cp_r}")
+
+db.close()
+
+================================================================================
+
+ORIGINAL REFERENCES:
+
+Source: NASA Polynomial Database
+- Chase, M.W., et al. (1998). NIST-JANAF Thermochemical Tables
+- Publication: NASA/TP—2002-211556
+- Format: FORTRAN with structured records (Appendix C)
+
+Data reference codes:
+- g: Glenn Research Center
+- j: NIST-JANAF Thermochemical Tables
+- tpis: Thermodynamic Properties of Individual Substances
+- n: TRC Thermodynamic Tables (NIST)
+- bar: Barin Thermochemical Data
+- coda: CODATA Key Values
+- srd: Standard Reference Data
+
+================================================================================
+
+TECHNICAL NOTES:
+
+1. Adapted FORTRAN Parser:
+   - Recognizes D notation (e.g., 1.5D+03)
+   - Identifies records by patterns (temperatures, coefficients)
+   - Handles formatting variations
+
+2. Data Normalization:
+   - Separation of concerns (species, intervals, coefficients)
+   - Referential integrity with FOREIGN KEY and CASCADE DELETE
+   - Implicit indexes on PRIMARY KEYs
+
+3. Validation:
+   - Duplicate species avoided
+   - Malformed data recorded but not loaded
+   - Loading statistics available
+
+================================================================================
+
+SUGGESTED NEXT STEPS:
+
+1. Create additional indexes for better performance:
+   CREATE INDEX idx_species_name ON species(name);
+   CREATE INDEX idx_intervals_species ON temperature_intervals(species_id);
+
+2. Export data in other formats (JSON, CSV, HDF5)
+
+3. Develop web interface for interactive queries
+
+4. Implement more complex thermodynamic calculations:
+   - Chemical reactions
+   - Thermodynamic equilibrium
+   - Phase diagrams
+
+5. Add support for other thermochemical databases
+
+================================================================================
+
+SUPPORT AND DOCUMENTATION:
+
+- DATABASE_DOCUMENTATION.txt: Complete schema and SQL examples
+- logicofthermo.txt: Detailed explanation of original format
+- query_thermo_db.py: Practical usage examples
+- conversion_log.txt: History of last conversion
+
+================================================================================
+
+CREATION DATE: 2026-07-04
+VERSION: 1.0
+AUTHOR: Automated Thermochemical Data Conversion System
+
+================================================================================