From 7d4fca97e968817cd5c76a44495241919aab9aa8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Salvador=20Brandol=C3=ADn?= Date: Tue, 29 Sep 2026 19:22:40 -0300 Subject: [PATCH 1/2] fixed --- .github/workflows/ci.yml | 6 +++--- README.md | 4 ++-- pyproject.toml | 11 +++++++---- tox.ini | 6 +----- ugropy/core/ilp_solvers/default_solver.py | 15 ++++++++------- ugropy/core/ilp_solvers/ilp_solver.py | 2 +- 6 files changed, 22 insertions(+), 22 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c29980ec..7872f6c4 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -8,7 +8,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ['3.10', '3.11', '3.12', '3.13', '3.14'] + python-version: ['3.12', '3.13', '3.14'] steps: - uses: actions/checkout@v6 @@ -28,7 +28,7 @@ jobs: runs-on: windows-latest strategy: matrix: - python-version: ['3.10', '3.11', '3.12', '3.13', '3.14'] + python-version: ['3.12', '3.13', '3.14'] steps: - uses: actions/checkout@v6 @@ -49,7 +49,7 @@ jobs: runs-on: macOS-latest strategy: matrix: - python-version: ['3.11', '3.12', '3.13', '3.14'] + python-version: ['3.12', '3.13', '3.14'] steps: - uses: actions/checkout@v6 diff --git a/README.md b/README.md index 0bd9de03..2d5dbc85 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/ipqa-research/ugropy/blob/main/docs/source/tutorial/easy_way.ipynb) [![License](https://img.shields.io/badge/License-MIT-blue.svg)](https://tldrlegal.com/license/mit-license) -![Python 3.10+](https://img.shields.io/badge/Python-3.10%2B-blue) +![Python 3.12+](https://img.shields.io/badge/Python-3.12%2B-blue) [![Docs](https://img.shields.io/badge/docs%20-%20green?style=flat&label=Sphinx&link=https%3A%2F%2Fipqa-research.github.io%2Fugropy%2Findex.html)](https://salvadorbrandolin.github.io/ugropy/) [![PyPI version](https://badge.fury.io/py/ugropy.svg)](https://badge.fury.io/py/ugropy) @@ -19,7 +19,7 @@ representation from PubChem. In both cases, `ugropy` uses the in the molecule. -`ugropy` is tested for `Python` 3.10, 3.11, 3.12, 3.13 and 3.14 on Linux, +`ugropy` is tested for `Python` 3.12, 3.13 and 3.14 on Linux, Windows and Mac OS. diff --git a/pyproject.toml b/pyproject.toml index d5e5147d..90ab1e94 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ requires = ["setuptools", "wheel"] [tool.black] line-length = 79 -target-version = ["py310"] +target-version = ["py312"] [tool.pytest.ini_options] markers = [ @@ -37,7 +37,7 @@ markers = [ [project] name = "ugropy" -version = "3.2.0" +version = "3.2.5" authors = [{name = "Brandolín, Salvador Eduardo", email = "salvadorebrandolin@mi.unc.edu.ar"}] license = {text = "The MIT License"} readme = "README.md" @@ -48,9 +48,12 @@ classifiers = [ "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", - "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", + "Programming Language :: Python :: 3.14", "Topic :: Scientific/Engineering", ] +requires-python = ">=3.12" urls = {Homepage = "https://github.com/ipqa-research/ugropy"} @@ -59,7 +62,7 @@ dependencies = [ "pandas >= 2.0.3", "pubchempy >= 1.0.5", "pint >= 0.22", - "pulp >= 3.3.2", + "pulp[cbc] >= 4.0.0", # "pulp >= 2.9.0; sys_platform != 'darwin'", # "pulp == 2.9.0; sys_platform == 'darwin'", ] diff --git a/tox.ini b/tox.ini index 20d85d08..c0bc0d38 100644 --- a/tox.ini +++ b/tox.ini @@ -5,8 +5,6 @@ envlist = docstyle, check-manifest, docs, - py310, - py311, py312, py313, py314, @@ -18,9 +16,7 @@ envlist = # ============================================================================= [gh-actions] python = - 3.10: py310, style, docstyle, check-manifest, coverage, docs - 3.11: py311 - 3.12: py312 + 3.12: py312, style, docstyle, check-manifest, coverage, docs 3.13: py313 3.14: py314 diff --git a/ugropy/core/ilp_solvers/default_solver.py b/ugropy/core/ilp_solvers/default_solver.py index bf4c8914..7565d418 100644 --- a/ugropy/core/ilp_solvers/default_solver.py +++ b/ugropy/core/ilp_solvers/default_solver.py @@ -58,7 +58,7 @@ def solve_one_problem(self, not_valid_solutions: List = []) -> List[int]: # less elements than the previous ones, otherwise the first one was not # optimal. if not_valid_solutions: - opt = np.sum(np.array(not_valid_solutions[0], dtype=int)) + opt = int(np.sum(np.array(not_valid_solutions[0], dtype=int))) if not self.search_nonoptimal: # Do you want to search only optimals solutions? @@ -71,23 +71,24 @@ def solve_one_problem(self, not_valid_solutions: List = []) -> List[int]: <= pulp.lpSum([solution[i] for i in range(n_frag)]) - 1 ) - # Solver configuration verbosity - solver = pulp.getSolver(self.solver_arguments["solver"], msg=False) + # Solver configuration - respect solver_arguments + solver_name = self.solver_arguments.get("solver", "COIN_CMD") + solver = pulp.getSolver(solver_name, msg=False) # Solve - problem.solve(solver) + stats = problem.solve(solver) # Selected fragments (solution) - if pulp.LpStatus[problem.status] == "Optimal": + if stats.has_solution: selected_subsets = [ name for i, name in enumerate(self.overlapped_fragments.keys()) - if pulp.value(x[i]) == 1 + if x[i].varValue == 1 ] self.selected_fragments.append(selected_subsets) - return [pulp.value(x[i]) for i in range(n_frag)] + return [int(x[i].varValue) for i in range(n_frag)] else: # No feasible problem return None diff --git a/ugropy/core/ilp_solvers/ilp_solver.py b/ugropy/core/ilp_solvers/ilp_solver.py index 17932310..a1ddd5fe 100644 --- a/ugropy/core/ilp_solvers/ilp_solver.py +++ b/ugropy/core/ilp_solvers/ilp_solver.py @@ -96,7 +96,7 @@ def __init__( if solver_arguments == {}: self.solver_arguments = { - "solver": "PULP_CBC_CMD", + "solver": "COIN_CMD", } else: self.solver_arguments = solver_arguments From ad394a0f30309afba60e9473154379db13e0853e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Salvador=20Brandol=C3=ADn?= Date: Tue, 29 Sep 2026 21:45:04 -0300 Subject: [PATCH 2/2] there? --- docs/requirements.txt | 2 +- docs/source/tutorial/writers.ipynb | 22 ++++++++++++---------- 2 files changed, 13 insertions(+), 11 deletions(-) diff --git a/docs/requirements.txt b/docs/requirements.txt index b8147e23..05d1ca5d 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -16,6 +16,6 @@ matplotlib pytest thermo >= 0.2.27 -yaeos +yaeos; sys_platform != "darwin" toml xpress \ No newline at end of file diff --git a/docs/source/tutorial/writers.ipynb b/docs/source/tutorial/writers.ipynb index e329cc7f..cf837671 100644 --- a/docs/source/tutorial/writers.ipynb +++ b/docs/source/tutorial/writers.ipynb @@ -203,17 +203,19 @@ } ], "source": [ - "from yaeos import UNIFACVLE\n", - "\n", - "from ugropy import unifac\n", - "\n", + "try:\n", + " from yaeos import UNIFACVLE\n", + "except ImportError:\n", + " print(\"yaeos not available on this platform, skipping...\")\n", + "else:\n", + " from ugropy import unifac\n", "\n", - "names = [\"hexane\", \"ethanol\"]\n", - "grps = [unifac.get_groups(n) for n in names]\n", - "yaeos_groups = [g.subgroups_num for g in grps]\n", + " names = [\"hexane\", \"ethanol\"]\n", + " grps = [unifac.get_groups(n) for n in names]\n", + " yaeos_groups = [g.subgroups_num for g in grps]\n", "\n", - "GE_yaeos = UNIFACVLE(yaeos_groups)\n", - "GE_yaeos.ln_gamma([0.5, 0.5], 60+273.15)" + " GE_yaeos = UNIFACVLE(yaeos_groups)\n", + " GE_yaeos.ln_gamma([0.5, 0.5], 60+273.15)" ] }, { @@ -287,4 +289,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file