Merge branch '96-add-potential-calculation-jpype-version' into 'main' (2d3f2a24) · Commits · AGS_public / pythermogis

pixi.lock

+124 −2

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		- conda: https://conda.anaconda.org/conda-forge/noarch/six-1.17.0-pyhd8ed1ab_0.conda
		@@ -3622,6 +3628,40 @@ packages:
		purls: []
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		- libgcc >=14
		- libstdcxx >=14
		- libzlib >=1.3.1,<2.0a0
		- python >=3.13,<3.14.0a0
		- python_abi 3.13.* *_cp313
		- zstd >=1.5.7,<1.6.0a0
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		- vc >=14.3,<15
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		@@ -4081,6 +4121,57 @@ packages:
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		- numpy >=1.22.3,<2.4
		- numpy >=1.23,<3
		- python >=3.13,<3.14.0a0
		- python_abi 3.13.* *_cp313
		constrains:
		- cudatoolkit >=11.2
		- cuda-python >=11.6
		- libopenblas !=0.3.6
		- tbb >=2021.6.0
		- cuda-version >=11.2
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		- numpy >=1.23,<3
		- python >=3.13,<3.14.0a0
		- python_abi 3.13.* *_cp313
		- ucrt >=10.0.20348.0
		- vc >=14.3,<15
		- vc14_runtime >=14.44.35208
		constrains:
		- cuda-python >=11.6
		- cuda-version >=11.2
		- tbb >=2021.6.0
		- scipy >=1.0
		- libopenblas !=0.3.6
		- cudatoolkit >=11.2
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		@@ -4829,8 +4920,8 @@ packages:
		timestamp: 1740946648058
		- pypi: ./
		name: pythermogis
		version: 1.2.1
		sha256: adc786bc376cdca6369d5cb58bd4bc7597c9c00a620cbeef48d591239c4ad966
		version: 1.2.2
		sha256: 2dff903415a0c622cd66d54c9e49503f3dbfc95cfc43bdc51e2d631c652d9136
		requires_dist:
		- jpype1>=1.5.2,<2
		- xarray==2024.9.0.*
		@@ -5217,6 +5308,37 @@ packages:
		- scipy ; extra == 'interp'
		- scipy ; extra == 'all'
		requires_python: '>=3.10'
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		noarch: python
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		depends:
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		- libgcc >=14
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		license: MIT
		license_family: MIT
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		md5: 28b5a7895024a754249b2ad7de372faa

pyproject.toml

+3 −1

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		@@ -37,7 +37,7 @@ markers = [
		[tool.setuptools]
		package-dir = {"" = "src"}

		[tool.pixi.project]
		[tool.pixi.workspace]
		channels = ["conda-forge"]
		platforms = ["win-64", "linux-64"]

		@@ -70,6 +70,8 @@ dask = ">=2025.5.1,<2026"
		narwhals = ">=1.43.1,<2"
		pre-commit = ">=4.3.0,<5"
		python-dotenv = ">=1.2.1,<2"
		numba = ">=0.63.1,<0.64"
		ruff = ">=0.14.10,<0.15"

		[tool.ruff]
		line-length = 88

src/pythermogis/main.py

+20 −2

Original line number	Diff line number	Diff line
		import json
		from pathlib import Path
		import timeit

		import numpy as np
		import typer
		import xarray as xr

		from pythermogis import calculate_doublet_performance
		from pythermogis.thermogis_classes.potential_properties import instantiate_potential_properties_builder
		from pythermogis.potential.potential import calculate_potential

		app = typer.Typer(pretty_exceptions_enable=False)

		@@ -67,5 +67,23 @@ def simulate_doublet(
		else:
		typer.echo(typer.style("Error: Invalid output file type provided, currently supported: .nc, .csv, .json", fg=typer.colors.RED, bold=True))


		@app.command()
		def potential(
		temperature: float = typer.Option(50, help="The temperature of the aquifer, if not provided this will be calculated using a Temperature gradient of 8°C + 31°C/km with the depth parameter,"),
		thickness: float = typer.Option(500, help="The thickness of the aquifer, units: [m]"),
		ntg: float = typer.Option(0.5, help="The net-to-gross of the aquifer, units: [0-1]"),
		porosity: float = typer.Option(0.5, help="The porosity of the aquifer, between 0-1 (1 = 100%), units: [0-1]"),
		depth: float = typer.Option(500, help="The depth of the aquifer, +ive downwards, units: [m]"),
		) -> None:
		"""Perform the potential calculation for a given location."""
		properties = instantiate_potential_properties_builder().build()
		results = calculate_potential(properties, porosity, temperature, depth, thickness, ntg)

		print("\n---potential results---")
		print(results)



		if __name__ == "__main__":
		app()
		No newline at end of file

src/pythermogis/physics/water.py

0 → 100644

+95 −0

Original line number	Diff line number	Diff line
		def calculate_water_density(
		pressure_pa: float,
		temperature_celsius: float,
		salinity_fraction: float,
		) -> float:
		pressure_pa = max(pressure_pa, 1.0)
		temperature_celsius = max(temperature_celsius, 0.0)
		salinity_fraction = max(salinity_fraction, 0.0)

		# Convert pressure to MPa for correlation
		pressure_mpa = pressure_pa * 1e-6

		# Calculate freshwater density (g/cm³)
		temp_squared = temperature_celsius * temperature_celsius
		temp_cubed = temp_squared * temperature_celsius
		pressure_squared = pressure_mpa * pressure_mpa

		density_fresh = 1.0 + 1e-6 * (
		-80.0 * temperature_celsius
		- 3.3 * temp_squared
		+ 0.00175 * temp_cubed
		+ 489.0 * pressure_mpa
		- 2.0 * temperature_celsius * pressure_mpa
		+ 0.016 * temp_squared * pressure_mpa
		- 1.3e-5 * temp_cubed * pressure_mpa
		- 0.333 * pressure_squared
		- 0.002 * temperature_celsius * pressure_squared
		)

		# Calculate seawater density (g/cm³)
		density_g_per_cm3 = density_fresh + salinity_fraction * (
		0.668
		+ 0.44 * salinity_fraction # Changed from salinity_squared
		+ 1e-6
		* (
		300.0 * pressure_mpa
		- 2400.0 * pressure_mpa * salinity_fraction
		+ temperature_celsius
		* (
		80.0
		+ 3.0 * temperature_celsius
		- 3300.0 * salinity_fraction
		- 13.0 * pressure_mpa
		+ 47.0 * pressure_mpa * salinity_fraction
		)
		)
		)

		# Convert from g/cm³ to kg/m³
		density_kg_per_m3 = density_g_per_cm3 * 1000.0

		return density_kg_per_m3


		def calculate_water_heat_capacity(
		temperature_celsius: float,
		salinity_fraction: float,
		) -> float:
		# Apply minimum constraints
		temperature_celsius = max(temperature_celsius, 0.0)
		salinity_fraction = max(salinity_fraction, 0.0)

		# Convert to units used in correlation
		temperature_kelvin = temperature_celsius + 273.15
		salinity_g_per_kg = salinity_fraction * 1e3

		# Calculate heat capacity polynomial
		salinity_squared = salinity_g_per_kg * salinity_g_per_kg
		temp_squared = temperature_kelvin * temperature_kelvin
		temp_cubed = temp_squared * temperature_kelvin

		heat_capacity_kj_per_kg_k = (
		(5.328 - 9.76e-2 * salinity_g_per_kg + 4.04e-4 * salinity_squared)
		+ (-6.913e-3 + 7.351e-4 * salinity_g_per_kg - 3.15e-6 * salinity_squared)
		* temperature_kelvin
		+ (9.6e-6 - 1.927e-6 * salinity_g_per_kg + 8.23e-9 * salinity_squared)
		* temp_squared
		+ (2.5e-9 + 1.666e-9 * salinity_g_per_kg - 7.125e-12 * salinity_squared)
		* temp_cubed
		)

		# Convert from kJ/kg/K to J/kg/K
		heat_capacity_j_per_kg_k = heat_capacity_kj_per_kg_k * 1e3

		return heat_capacity_j_per_kg_k


		def calculate_water_salinity(
		surface_salinity: float, gradient: float, depth: float
		) -> float:
		return (surface_salinity + gradient * depth) / 1e6


		def calculate_hydrostatic_pressure(depth: float) -> float:
		return 9810 * depth + 101325

src/pythermogis/potential/potential.py

0 → 100644

+94 −0

Original line number	Diff line number	Diff line
		from typing import NamedTuple

		from jpype import JClass

		from pythermogis.physics.water import (
		calculate_hydrostatic_pressure,
		calculate_water_density,
		calculate_water_heat_capacity,
		calculate_water_salinity,
		)


		class PotentialOutput(NamedTuple):
		heat_in_place: float
		potential_recoverable_heat: float


		def calculate_potential(
		props: JClass,
		porosity: float,
		temperature: float,
		depth: float,
		thickness: float,
		ntg: float,
		) -> PotentialOutput:
		"""
		Mimics the java potential calculation.
		For now, it just works for a single location.
		In a later stage we might need to make it such that the input is a xr dataarray,
		and perform this calculation for each cell.
		Besides, this potential calculation basically only calculates the hip and prh.
		To calculate the actual potential like in the java code, the input should contain
		multiple p-value values.
		"""
		mid_depth = depth + thickness / 2

		hydrostatic_pressure = calculate_hydrostatic_pressure(mid_depth)
		salinity = calculate_water_salinity(
		props.salinitySurface(), props.salinityGradient(), mid_depth
		)
		water_density = calculate_water_density(hydrostatic_pressure, temperature, salinity)
		water_heat_capacity = calculate_water_heat_capacity(temperature, salinity)
		gamma = calculate_gamma(
		porosity, props.cpRock(), props.rhoRock(), water_density, water_heat_capacity
		)

		heat_in_place = calculate_heat_in_place(
		gamma, temperature, props.surfaceTemp(), thickness, ntg
		)
		potential_recoverable_heat = calculate_potential_recoverable_heat(
		gamma, temperature, props.dhReturnTemp(), thickness, ntg
		)

		return PotentialOutput(
		heat_in_place,
		potential_recoverable_heat,
		)


		def calculate_heat_in_place(
		gamma: float,
		temperature: float,
		surface_temperature: float,
		thickness: float,
		ntg: float,
		) -> float:
		hip = gamma * (temperature - surface_temperature) * thickness * ntg * 1e-9
		hip = max(0, hip)
		return hip


		def calculate_potential_recoverable_heat(
		gamma: float,
		temperature: float,
		dh_return_temperature: float,
		thickness: float,
		ntg: float,
		) -> float:
		prh = gamma * (temperature - dh_return_temperature) * thickness * ntg * 1e-9 / 3
		prh = max(0, prh)
		return prh


		def calculate_gamma(
		porosity: float,
		rock_heat_capacity: float,
		rock_density: float,
		water_density: float,
		water_heat_capacity: float,
		) -> float:
		return (
		porosity * water_density * water_heat_capacity
		+ (1 - porosity) * rock_heat_capacity * rock_density
		)