diff --git a/.github/workflows/ci-pixi-macos.yml b/.github/workflows/ci-pixi-macos.yml new file mode 100644 index 00000000..f206a137 --- /dev/null +++ b/.github/workflows/ci-pixi-macos.yml @@ -0,0 +1,37 @@ +name: mf6rtm continuous integration - macOS + +on: + schedule: + - cron: '0 8 * * *' # run at 8 AM UTC (12 am PST) + push: + branches: + - develop + pull_request: + branches: [main, develop, feature/**] + +jobs: + test: + runs-on: ${{ matrix.os }} + strategy: + matrix: + os: [macos-latest] + python-version: ['310', '311', '312', '313'] + fail-fast: false + steps: + - uses: actions/checkout@v4 + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + log-level: vvv + pixi-version: v0.41.4 + cache: true + environments: py${{ matrix.python-version }} + + - name: Install environment + run: pixi install -e py${{ matrix.python-version }} + + - name: Run tests + run: pixi run -e py${{ matrix.python-version }} test + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/ci-pixi.yml b/.github/workflows/ci-pixi.yml new file mode 100644 index 00000000..b77aa142 --- /dev/null +++ b/.github/workflows/ci-pixi.yml @@ -0,0 +1,70 @@ +name: mf6rtm continuous integration + +on: + schedule: + - cron: '0 8 * * *' # run at 8 AM UTC (12 am PST) + push: + branches: + - develop + pull_request: + branches: [main, develop, feature/**] + +jobs: + test: + runs-on: ${{ matrix.os }} + strategy: + matrix: + os: [windows-latest, ubuntu-latest] + python-version: ['310', '311', '312', '313'] + fail-fast: false + steps: + - uses: actions/checkout@v4 + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.41.4 + cache: true + environments: py${{ matrix.python-version }} + + - name: Run tests + run: pixi run -e py${{ matrix.python-version }} test + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + + lint: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.41.4 + cache: true + + - name: Run linting + run: pixi run lint + + coverage: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.41.4 + cache: true + environments: py310 + + - name: Run tests with coverage + run: pixi run -e py310 test-cov + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + + - name: Upload to Coveralls + run: pixi run -e py310 coveralls + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + COVERALLS_REPO_TOKEN: ${{ secrets.COVERALLS_REPO_TOKEN }} diff --git a/.github/workflows/tests_macos.yml b/.github/workflows/tests_macos.yml deleted file mode 100644 index b7c279ad..00000000 --- a/.github/workflows/tests_macos.yml +++ /dev/null @@ -1,47 +0,0 @@ -name: mf6rtm continuous integration - macOS - -on: - # schedule: - # - cron: '0 8 * * *' # run at 8 AM UTC (12 am PST) - push: - branches: - - develop - pull_request: - branches: [main, develop, feature/externalio] - -jobs: - test: - runs-on: ${{ matrix.os }} - strategy: - matrix: - os: [macos-latest] - python-version: ['3.10', '3.11', '3.12', '3.13'] - fail-fast: false - steps: - - uses: actions/checkout@v2 - - - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v2 - with: - python-version: ${{ matrix.python-version }} - - - name: Install Homebrew GCC (Fortran runtime) - run: | - brew install gcc - # Confirm location of libgfortran - find /opt/homebrew -name libgfortran*.dylib || true - - - name: Set DYLD_LIBRARY_PATH for libgfortran - run: | - GCC_PATH=$(brew --prefix gcc) - export DYLD_LIBRARY_PATH="$GCC_PATH/lib/gcc/current:$DYLD_LIBRARY_PATH" - echo "DYLD_LIBRARY_PATH=$DYLD_LIBRARY_PATH" >> $GITHUB_ENV - - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install tox tox-gh-actions - - name: Test with tox - run: tox - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} \ No newline at end of file diff --git a/.github/workflows/tests_main.yml b/.github/workflows/tests_main.yml deleted file mode 100644 index e8f93564..00000000 --- a/.github/workflows/tests_main.yml +++ /dev/null @@ -1,33 +0,0 @@ -name: mf6rtm continuous integration - -on: - # schedule: - # - cron: '0 8 * * *' # run at 8 AM UTC (12 am PST) - push: - branches: - - develop - pull_request: - branches: [main, develop, feature/externalio] - -jobs: - test: - runs-on: ${{ matrix.os }} - strategy: - matrix: - os: [windows-latest, ubuntu-latest] - python-version: ['3.10', '3.11', '3.12', '3.13'] - fail-fast: false - steps: - - uses: actions/checkout@v2 - - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v2 - with: - python-version: ${{ matrix.python-version }} - - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install tox tox-gh-actions - - name: Test with tox - run: tox -e py${{ matrix.python-version }} - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} \ No newline at end of file diff --git a/.gitignore b/.gitignore index 0a8c411a..ea0b45b6 100644 --- a/.gitignore +++ b/.gitignore @@ -191,8 +191,7 @@ pyrightconfig.json *.png #Python pixi environments -pixi.lock -pixi.toml +.pixi/ #Test output files /autotest/test01/* diff --git a/README.md b/README.md index 8aac098f..cf18a294 100644 --- a/README.md +++ b/README.md @@ -29,18 +29,88 @@ Most options for each phreeqc block can be passed by adding list with options. H All dependencies and executables are included in this repo. This package extensively uses [modflowapi](https://github.com/MODFLOW-USGS/modflowapi) and [phreeqcrm](https://github.com/usgs-coupled/phreeqcrm) ## Installation -The package can be installed through pip as: + +### Quick Start with pip + +The package can be installed via pip: ```commandline pip install mf6rtm ``` + +### Manual Installation with Conda/Mamba + +If you prefer conda/mamba, create a dedicated environment: + +```commandline +mamba env create -f env.yml +mamba activate mf6rtm-dev +``` + +After activating the environment, install the MODFLOW6 executables: + +```commandline +pip install modflow-devtools +get-modflow --subset mf6,libmf6,gridgen :python +``` + +Once installed, the executables in `envs/[env-name]/bin` will be automatically invoked whenever mf6rtm runs within the environment. + +### Custom MODFLOW Versions + +If you need custom or older versions of mf6 (e.g., for running PESTPP on an HPC cluster), place them in a separate directory and use the provided utility to bring them to the model working directory: + +```Python +from mf6rtm import utils + +utils.prep_bins(model_dir, src_path=path_to_bins) +``` +### Running the benchmark notebooks +We have provided some benchmarks in the form of Jupyter notebooks. We have also included the executables needed to run them out of the box. Nevertheless, they can also be run using the executables downloaded with modflow-devtools. + ## Developing -We recommend forking and cloning a local version of this repo. A development Conda environment is provided in the `env.yml` file, which should install all required dependencies to run tests and modify the package on the fly. To install the environment, use the following command: + +### With Pixi (Recommended) + +For development, we recommend using pixi for fast, reproducible environments: + +```commandline +# Fork and clone the repository +git clone https://github.com/YOUR-USERNAME/mf6rtm.git +cd mf6rtm + +# Install development environment with all dependencies +pixi install + +# Run tests +pixi run test + +# Run tests with coverage +pixi run test-cov + +# Run linting +pixi run lint + +# Test with specific Python version +pixi run -e py311 test + +``` + +### With Conda/Mamba + +Alternatively, use conda/mamba with the provided environment file: ```commandline +# Install environment conda env create -f env.yml +conda activate mf6rtm-dev + +# Install development dependencies +pip install -r requirements_dev.txt ``` +The development dependencies for testing are located in `requirements_dev.txt`. We have also provided dependencies with flopy and pyemu inside the repo but feel free to use your own distribution. + ## Funding The developing of mf6rtm was kindly funded and supported by [Intera, Inc](https://www.intera.com). diff --git a/autotest/pytest.ini b/autotest/pytest.ini index 93481a57..88d92b99 100644 --- a/autotest/pytest.ini +++ b/autotest/pytest.ini @@ -1,5 +1,5 @@ [pytest] -addopts = -rs -vvv --color=yes --cov=mf6rtm +addopts = -ra --color=yes #--cov=mf6rtm log_cli = True log_cli_level = INFO diff --git a/autotest/test_benchmark.py b/autotest/test_benchmark.py index ebabfbdf..06d6e2e8 100644 --- a/autotest/test_benchmark.py +++ b/autotest/test_benchmark.py @@ -1,22 +1,35 @@ -from pathlib import Path import os - -import pandas as pd - -import numpy as np import shutil import pytest - +import platform import flopy -from mf6rtm.simulation import solver +import pandas as pd +import numpy as np from mf6rtm import utils, mup3d - -from autotest.conftest import make_dir_writable +from pathlib import Path cwd = os.path.abspath(os.path.dirname(__file__)) dataws = os.path.join(cwd, "data") databasews = os.path.join(cwd, "database") -src_path = os.path.join(cwd,'bin') + +bin_path = "bin" +exe_ext = "" +env_path = Path(os.environ.get("CONDA_PREFIX", None)) +assert env_path is not None, ( + "autotest script must be run from the mf6rt environment" +) + +if "linux" in platform.platform().lower(): + lib_ext = ".so" +elif "darwin" in platform.platform().lower() or "macos" in platform.platform().lower(): + lib_ext = ".dylib" +else: + bin_path = "Scripts" + lib_ext = ".dll" + exe_ext = ".exe" + +lib_name = env_path / f"{bin_path}/libmf6{lib_ext}" +src_path = env_path / f"{bin_path}" def build_mf6_1d_injection_model(mup3d, nper, tdis_rc, length_units, time_units, nlay, nrow, ncol, delr, delc, top, botm, wel_spd, chdspd, prsity, k11, k33, dispersivity, icelltype, hclose, @@ -253,7 +266,7 @@ def build_mf6_1d_injection_model(mup3d, nper, tdis_rc, length_units, time_units, ) sim.write_simulation() - utils.prep_bins(sim_ws, src_path=src_path, get_only=['mf6', 'libmf6']) + # utils.prep_bins(sim_ws, src_path=src_path, get_only=['mf6', 'libmf6'], add_platform=False) return sim @@ -495,7 +508,7 @@ def build_mf6_2d_model(mup3d, nper, tdis_rc, length_units, time_units, nlay, nro ) sim.write_simulation() - utils.prep_bins(sim_ws, src_path=src_path, get_only=['mf6', 'libmf6']) + # utils.prep_bins(sim_ws, src_path=src_path, get_only=['mf6', 'libmf6'], add_platform=False) return sim @@ -590,7 +603,7 @@ def test01(prefix = 'test01'): mf6sim = build_mf6_1d_injection_model(model, nper, tdis_rc, length_units, time_units, nlay, nrow, ncol, delr, delc, top, botm, wel_spd, chdspd, prsity, k11, k33, dispersivity, icelltype, hclose, strt, rclose, relax, nouter, ninner) - run_test(prefix, model, mf6sim) + run_test(prefix, model, libname=lib_name) return @@ -706,7 +719,7 @@ def test02(prefix = 'test02'): mf6sim = build_mf6_1d_injection_model(model, nper, tdis_rc, length_units, time_units, nlay, nrow, ncol, delr, delc, top, botm, wel_spd, chdspd, prsity, k11, k33, dispersivity, icelltype, hclose, strt, rclose, relax, nouter, ninner) - run_test(prefix, model, mf6sim) + run_test(prefix, model, libname=lib_name) def test03(prefix = 'test03'): length_units = "meters" @@ -815,7 +828,7 @@ def test03(prefix = 'test03'): top, botm, chdspd, prsity, k11, k33, dispersivity, disp_tr_vert,icelltype, hclose, strt, rclose, relax, nouter, ninner) - run_test(prefix, model, mf6sim) + run_test(prefix, model, libname=lib_name) def test04(prefix = 'test04'): @@ -915,7 +928,7 @@ def test04(prefix = 'test04'): top, botm, wel_spd, chdspd, prsity, k11, k33, dispersivity, icelltype, hclose, strt, rclose, relax, nouter, ninner) - run_test(prefix, model, mf6sim) + run_test(prefix, model, libname=lib_name) @@ -1069,8 +1082,19 @@ def test05(prefix = 'test05'): top, botm, wel_spd, chdspd, prsity, k11, k33, dispersivity, icelltype, hclose, strt, rclose, relax, nouter, ninner) - run_test(prefix, model, mf6sim, treshold = 0.02) - + run_test(prefix, model, test_cli=True, libname=lib_name, treshold = 0.02) + +def test_mf6_bin(): + '''Test that mf6 binary is available''' + import subprocess as sp + try: + result = sp.run(['mf6', '--version'], capture_output=True, text=True, check=True) + print("MODFLOW 6 binary is available.") + print("Version info:", result.stdout) + except FileNotFoundError: + pytest.skip("MODFLOW 6 binary 'mf6' not found. Skipping test.") + except sp.CalledProcessError as e: + pytest.fail(f"Error occurred while checking MODFLOW 6 binary: {e}") def get_test_dirs(): '''Get test directories''' @@ -1151,18 +1175,29 @@ def run_yaml(prefix): mup3d.solve(wd) return -def run_test(prefix, model, mf6sim, *args, **kwargs): - for nthread in [1, 8]: +def run_test(prefix, model, test_cli = False, libname = None, *args, **kwargs): + # for nthread in [1]: #try to run the model if success print test passed - model.run(reactive=False) - success = model.run(reactive=True, nthread=nthread) + nthread = 1 + if test_cli: + #run from cli + bwd = os.getcwd() + os.chdir(model.wd) + #copy from env + shutil.copy2(lib_name, f"./libmf6{lib_ext}") + import subprocess as sp + sp.run(['mf6rtm']) + os.chdir(bwd) + else: + model.run(reactive=False, libname=libname) + success = model.run(reactive=True, nthread=nthread, libname=libname) assert success - # treshold = args.get('treshold', 0.01) - benchmarkdf = get_benchmark_results(prefix) - testdf = get_test_results(model) + # treshold = args.get('treshold', 0.01) + benchmarkdf = get_benchmark_results(prefix) + testdf = get_test_results(model) - compare_results(benchmarkdf, testdf, *args, **kwargs) + compare_results(benchmarkdf, testdf, *args, **kwargs) return diff --git a/env.yml b/env.yml index 18104e60..8e7ca3c7 100644 --- a/env.yml +++ b/env.yml @@ -10,7 +10,6 @@ dependencies: - numpy < 2.0 - matplotlib - pip: - - -e ./dependencies/flopy - - -e ./dependencies/pyemu - - -e . + - flopy + - pyemu - -r requirements_dev.txt diff --git a/mf6rtm/__main__.py b/mf6rtm/__main__.py deleted file mode 100644 index f171cdaa..00000000 --- a/mf6rtm/__main__.py +++ /dev/null @@ -1,4 +0,0 @@ -from . import run_cmd - -if __name__ == '__main__': - run_cmd() diff --git a/mf6rtm/mup3d/base.py b/mf6rtm/mup3d/base.py index c3b4888e..03b3e4a2 100644 --- a/mf6rtm/mup3d/base.py +++ b/mf6rtm/mup3d/base.py @@ -1394,7 +1394,7 @@ def _write_phreeqc_init_file(self, filename='mf6rtm.yaml') -> None: self.phreeqcrm_yaml = phreeqcrm_yaml return - def run(self, reactive = None, nthread=1): + def run(self, reactive = None, nthread=1, libname=None) -> bool: """Wrapper function to run the MF6RTM model Parameters @@ -1411,7 +1411,7 @@ def run(self, reactive = None, nthread=1): """ with working_dir(self.wd): print("Running mf6rtm", flush=True) - success = solve(self.wd, reactive=reactive, nthread=nthread) + success = solve(self.wd, reactive=reactive, nthread=nthread, libname=libname) return success @contextmanager diff --git a/mf6rtm/simulation/solver.py b/mf6rtm/simulation/solver.py index ee5b9036..1d11dae6 100644 --- a/mf6rtm/simulation/solver.py +++ b/mf6rtm/simulation/solver.py @@ -6,7 +6,7 @@ import numpy as np from datetime import datetime -from typing import Any, Union +from typing import Any, Union, Optional from pathlib import Path from PIL import Image @@ -50,7 +50,7 @@ def check_nam_files(wd:os.PathLike) -> tuple[os.PathLike,os.PathLike]: # assert "gwf.nam" in nam, "gwf.nam file not found in model directory" return os.path.join(wd, "mfsim.nam") #, os.path.join(wd, "gwf.nam") -def prep_to_run(wd:os.PathLike) -> tuple[os.PathLike,os.PathLike]: +def prep_to_run(wd:os.PathLike, libname: Path | None = None) -> tuple[os.PathLike,os.PathLike]: """ Prepares the model to run by checking if the model directory (wd) contains the necessary files and returns the path to the yaml file (phreeqcrm) and the dll file (mf6 api) @@ -66,10 +66,33 @@ def prep_to_run(wd:os.PathLike) -> tuple[os.PathLike,os.PathLike]: """ # check if wd exists assert os.path.exists(wd), f"Path {wd} not found" + # check if file starting with libmf6 exists - dll = [f for f in os.listdir(wd) if f.startswith("libmf6")] - assert len(dll) == 1, "libmf6 dll not found in model directory" - dll = os.path.join(wd, "libmf6") + dll_files = [f for f in os.listdir(wd) if f.startswith("libmf6")] + if len(dll_files) == 0: + # no libmf6 in directory + print("Libname", libname) + if libname is None: + # fallback to system PATH + print("libmf6 not found in model directory, assuming it is available in PATH/env") + dll = "libmf6" + else: + # use provided Path or string + lib_path = Path(libname) + print("Using provided libmf6 path:", lib_path) + if lib_path.exists(): + dll = str(lib_path) + else: + raise FileNotFoundError(f"Provided libmf6 path does not exist: {libname}") + elif len(dll_files) == 1: + print(f"Using libmf6 found in model directory: {dll_files[0]}") + dll = str(Path(wd) / dll_files[0]) + else: + # multiple DLLs found + raise AssertionError( + f"Multiple libmf6 files found in model directory: {dll_files}. " + "Please keep only one version." + ) config = check_config_file(wd) check_nam_files(wd) @@ -89,10 +112,10 @@ def prep_to_run(wd:os.PathLike) -> tuple[os.PathLike,os.PathLike]: ), f"{yamlfile} not found in model directory {wd}" return yamlfile, dll -def solve(wd:os.PathLike, reactive: Union[bool, None] = None, nthread: int = 1) -> bool: +def solve(wd:os.PathLike, reactive: Union[bool, None] = None, nthread: int = 1, libname: str = None) -> bool: """Wrapper to prepare and call solve functions""" - mf6rtm = initialize_interfaces(wd, nthread=nthread) + mf6rtm = initialize_interfaces(wd, nthread=nthread, libname=libname) if reactive is not None and isinstance(reactive, bool) and reactive != mf6rtm.reactive: print( f"Mode changed from " @@ -108,10 +131,10 @@ def solve(wd:os.PathLike, reactive: Union[bool, None] = None, nthread: int = 1) # TODO: we should maybe move this into the Mf6API as an alternative constructor -def initialize_interfaces(wd:os.PathLike, nthread: int = 1) -> Mf6API: +def initialize_interfaces(wd:os.PathLike, nthread: int = 1, libname: str = None) -> Mf6API: """Function to initialize the interfaces for modflowapi and phreeqcrm and returns the mf6rtm object""" - yamlfile, dll = prep_to_run(wd) + yamlfile, dll = prep_to_run(wd, libname=libname) if nthread > 1: # set nthreds to nthread @@ -733,8 +756,15 @@ def mrbeaker() -> str: return mrbeaker -def run_cmd(): - # get the current directory - cwd = os.getcwd() +def run_cmd(cwd: Optional[os.PathLike] = None) -> None: + """Console entrypoint compatibility wrapper. + + When used as a console script the entrypoint calls `mf6rtm:run_cmd` + with no arguments. Allow `cwd` to be optional and default to the + current working directory. + """ + if cwd is None: + cwd = os.getcwd() + # run the solve function solve(cwd) diff --git a/mf6rtm/utils/utils.py b/mf6rtm/utils/utils.py index e2b60f7c..ab9945e7 100644 --- a/mf6rtm/utils/utils.py +++ b/mf6rtm/utils/utils.py @@ -701,18 +701,21 @@ def rearrange_copy_blocks(script): return rearranged_script -def prep_bins(dest_path, src_path=os.path.join("bin"), get_only=[]): +def prep_bins(dest_path, src_path=os.path.join("bin"), get_only=[], add_platform=True): """Copy executables from the source path to the destination path""" - if "linux" in platform.platform().lower(): - bin_path = os.path.join(src_path, "linux") - elif ( - "darwin" in platform.platform().lower() - or "macos" in platform.platform().lower() - ): - bin_path = os.path.join(src_path, "mac") + if add_platform: + if "linux" in platform.platform().lower(): + bin_path = os.path.join(src_path, "linux") + elif ( + "darwin" in platform.platform().lower() + or "macos" in platform.platform().lower() + ): + bin_path = os.path.join(src_path, "mac") + else: + bin_path = os.path.join(src_path, "win") else: - bin_path = os.path.join(src_path, "win") + bin_path = src_path files = os.listdir(bin_path) if len(get_only) > 0: files = [f for f in files if f.split(".")[0] in get_only] diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 00000000..d111ece0 --- /dev/null +++ b/pixi.lock @@ -0,0 +1,20038 @@ +version: 6 +environments: + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + options: + pypi-prerelease-mode: if-necessary-or-explicit + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.14-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/asttokens-3.0.1-pyhd8ed1ab_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-25.4.0-pyhcf101f3_1.conda + - 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