diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 114000b..2be0e91 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -11,11 +11,11 @@ jobs: build-and-publish: runs-on: ubuntu-20.04 steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: submodules: true - name: set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: '3.10' - name: install dependencies diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index a665d18..4877966 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -16,14 +16,14 @@ jobs: include: - os: windows-2019 python-version: "3.8" - - os: macos-11 + - os: macos-14 python-version: "3.8" steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: submodules: true - name: set up Python - uses: actions/setup-python@v4 + uses: actions/setup-python@v5 with: python-version: ${{ matrix.python-version }} - name: setup MSVC command prompt @@ -31,13 +31,13 @@ jobs: - name: install dependencies run: | python -m pip install --upgrade pip - pip install tox + pip install "tox <=4.14.0" - name: run tests run: tox - name: run extra checks run: | ./scripts/check-used-functions.py - - uses: codecov/codecov-action@v3 + - uses: codecov/codecov-action@v4 with: file: .tox/coverage.xml fail_ci_if_error: true diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index 030d84b..2e8708e 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -12,10 +12,10 @@ jobs: runs-on: ${{ matrix.os }} strategy: matrix: - os: [ubuntu-20.04, windows-2019, macos-11] + os: [ubuntu-20.04, windows-2019, macos-14] steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: submodules: true @@ -55,11 +55,11 @@ jobs: name: build sdist runs-on: ubuntu-20.04 steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: submodules: true - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: '3.10' diff --git a/CMakeLists.txt b/CMakeLists.txt index 2308507..b3a31df 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,4 +1,4 @@ -cmake_minimum_required(VERSION 2.8.12) +cmake_minimum_required(VERSION 3.16) # Prevent CMake from looking for a C and a C++ compilers, as we might not # need them. They will be found by cmake if we are using the internal chemfiles diff --git a/src/chemfiles/residue.py b/src/chemfiles/residue.py index 75ff1dc..869a6c6 100644 --- a/src/chemfiles/residue.py +++ b/src/chemfiles/residue.py @@ -55,7 +55,7 @@ def __iter__(self): yield self[i] def __repr__(self): - return "[" + ", ".join([i.__repr__() for i in self]) + "]" + return "[" + ", ".join([str(int(i)) for i in self]) + "]" def append(self, atom): """Add the atom index ``atom`` in the :py:class:`Residue`.""" diff --git a/tests/residue.py b/tests/residue.py index 57ff8fe..8595c32 100644 --- a/tests/residue.py +++ b/tests/residue.py @@ -1,7 +1,6 @@ import copy import unittest -import numpy as np from _utils import remove_warnings from chemfiles import ChemfilesError, Residue