From eb7da359a29c85b2c22f00a466b72cafc885d59e Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Wed, 5 Jun 2024 16:36:26 +0200 Subject: [PATCH 1/5] Update setup.cfg --- setup.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.cfg b/setup.cfg index 31a87545..fe652ee0 100644 --- a/setup.cfg +++ b/setup.cfg @@ -23,7 +23,7 @@ max-line-length = 119 [versioneer] # Automatic version numbering scheme VCS = git -style = pep440 +style = pep440-pre versionfile_source = transformato/_version.py versionfile_build = transformato/_version.py tag_prefix = '' From f6baa3563c84cc09086047c5929b795f3a55f5ca Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Wed, 5 Jun 2024 16:47:30 +0200 Subject: [PATCH 2/5] Update fep_env.yaml --- devtools/conda-envs/fep_env.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/fep_env.yaml b/devtools/conda-envs/fep_env.yaml index 98069b1f..7fc1b1be 100644 --- a/devtools/conda-envs/fep_env.yaml +++ b/devtools/conda-envs/fep_env.yaml @@ -5,6 +5,7 @@ channels: dependencies: # Base depends - openmm + - python=3.11 - openmmtools - numpy - ipython From acfc650e295fee9b7d2f86af2cbee46f0512d9d4 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Wed, 5 Jun 2024 16:57:38 +0200 Subject: [PATCH 3/5] Update setup.cfg --- setup.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.cfg b/setup.cfg index fe652ee0..31a87545 100644 --- a/setup.cfg +++ b/setup.cfg @@ -23,7 +23,7 @@ max-line-length = 119 [versioneer] # Automatic version numbering scheme VCS = git -style = pep440-pre +style = pep440 versionfile_source = transformato/_version.py versionfile_build = transformato/_version.py tag_prefix = '' From a16d725e6617a6516a77342f4a10906ccee9bf95 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Wed, 5 Jun 2024 16:58:39 +0200 Subject: [PATCH 4/5] Update fep_env.yaml --- devtools/conda-envs/fep_env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/fep_env.yaml b/devtools/conda-envs/fep_env.yaml index 7fc1b1be..ad9bbfbb 100644 --- a/devtools/conda-envs/fep_env.yaml +++ b/devtools/conda-envs/fep_env.yaml @@ -5,7 +5,7 @@ channels: dependencies: # Base depends - openmm - - python=3.11 + - python<3.12 - openmmtools - numpy - ipython From fe52a3a0da9b470ad60f180713c9f55fd3792cad Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Wed, 5 Jun 2024 17:15:54 +0200 Subject: [PATCH 5/5] Update CI.yaml --- .github/workflows/CI.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml index 60a57b4f..d7c56763 100644 --- a/.github/workflows/CI.yaml +++ b/.github/workflows/CI.yaml @@ -47,7 +47,7 @@ jobs: # miniforge-variant: Mambaforge-pypy3 steps: - - uses: actions/checkout@v4.1.1 + - uses: actions/checkout@v4.1.6 - name: Additional info about the build shell: bash @@ -61,7 +61,7 @@ jobs: - name: Make Cache (no worflow_dispatch) if: ${{ github.event_name != 'workflow_dispatch' }} - uses: actions/cache@v3.3.2 + uses: actions/cache@v4.0.2 with: path: ~/conda_pkgs_dir # ${{ matrix.prefix }} # Increase the last number (0) to reset cache manually @@ -70,7 +70,7 @@ jobs: - name: Make Cache (worflow_dispatch) if: ${{ github.event_name == 'workflow_dispatch' }} - uses: actions/cache@v3.3.2 + uses: actions/cache@v4.0.2 with: path: ~/conda_pkgs_dir # ${{ matrix.prefix }} key: ${{ matrix.label }}-conda-${{ hashFiles('devtools/conda-envs/fep_env.yaml') }}-${{ env.DATE }}-${{ inputs.CACHE_NUMBER }} @@ -78,7 +78,7 @@ jobs: # More info on options: https://github.com/conda-incubator/setup-miniconda - - uses: conda-incubator/setup-miniconda@v3.0.1 + - uses: conda-incubator/setup-miniconda@v3.0.4 with: python-version: ${{ matrix.python-version }} condarc-file: ${{ matrix.condarc-file }} @@ -122,7 +122,7 @@ jobs: pytest -v --cov=transformato --cov-report=xml --color=yes transformato/tests/ - name: CodeCov - uses: codecov/codecov-action@v3.1.4 + uses: codecov/codecov-action@v4.4.1 with: file: ./coverage.xml flags: unittests