From a5a23d1c1ab27cbf6506033c1c8aca8b68de6198 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:26:25 -0400 Subject: [PATCH 1/4] first establish failure --- ...0001-new-conda-python-Windows-layout.patch | 47 +++++++++++++++++++ recipe/meta.yaml | 8 ++-- 2 files changed, 52 insertions(+), 3 deletions(-) create mode 100644 recipe/0001-new-conda-python-Windows-layout.patch diff --git a/recipe/0001-new-conda-python-Windows-layout.patch b/recipe/0001-new-conda-python-Windows-layout.patch new file mode 100644 index 0000000..fa4997d --- /dev/null +++ b/recipe/0001-new-conda-python-Windows-layout.patch @@ -0,0 +1,47 @@ +From 92fd45aaa3a15b1ccd21783e6ce8610cd0e94892 Mon Sep 17 00:00:00 2001 +From: "Lori A. Burns" +Date: Sun, 11 Oct 2026 19:15:20 -0400 +Subject: [PATCH 1/1] new conda python Windows layout + +--- + python/dftd3/parameters.py | 17 ++++++++++++++++- + 1 file changed, 16 insertions(+), 1 deletion(-) + +diff --git a/python/dftd3/parameters.py b/python/dftd3/parameters.py +index 479016d..3f252a9 100644 +--- a/python/dftd3/parameters.py ++++ b/python/dftd3/parameters.py +@@ -54,6 +54,7 @@ def get_data_file_name(base_name: str = "parameters.toml") -> str: + ) + if not exists(data_file): + # for Windows install layout ++ # * conda py<315 at Lib/site-packages/dftd3/parameters.py + data_file = join( + dirname(__file__), + "..", +@@ -65,7 +66,21 @@ def get_data_file_name(base_name: str = "parameters.toml") -> str: + base_name, + ) + if not exists(data_file): +- data_file = join(dirname(__file__), base_name) ++ # for Windows install layout ++ # * conda py>=315 at lib/python/site-packages/dftd3/parameters.py ++ data_file = join( ++ dirname(__file__), ++ "..", ++ "..", ++ "..", ++ "..", ++ "Library", ++ "share", ++ "s-dftd3", ++ base_name, ++ ) ++ if not exists(data_file): ++ data_file = join(dirname(__file__), base_name) + + return data_file + +-- +2.40.1 + diff --git a/recipe/meta.yaml b/recipe/meta.yaml index a39e417..70489d6 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -10,7 +10,7 @@ source: sha256: 534919ebc44bb59de323513f41d1c1fba5f457008323d2e67087351a76c8fd9f build: - number: 1 + number: 2 requirements: build: @@ -48,13 +48,15 @@ test: - dftd3.interface - dftd3.parameters - dftd3.ase - - dftd3.qcschema # [py<313] + - dftd3.qcschema requires: - pytest - setuptools - - qcelemental # [py<313] + - qcelemental - ase - tomli + commands: + - python -c "from dftd3.parameters import get_all_damping_params as f; p=f(data_file='assets/parameters.toml'); print(len(p), 'e.g.', sorted(p)[:3])" about: home: https://github.com/awvwgk/simple-dftd3/tree/main/python From fff916e0be55fd984457d717ed45a9cae13d3aac Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:29:01 -0400 Subject: [PATCH 2/4] MNT: Re-rendered with conda-smithy 2026.9.23 and conda-forge-pinning 2026.10.09.13.11.31 Other tools: - conda-build 26.5.0 - rattler-build 0.66.1 - rattler-build-conda-compat 1.4.15 --- .scripts/build_steps.sh | 2 +- .scripts/run_osx_build.sh | 2 +- .scripts/run_win_build.bat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.scripts/build_steps.sh b/.scripts/build_steps.sh index 484acdd..28dfd13 100755 --- a/.scripts/build_steps.sh +++ b/.scripts/build_steps.sh @@ -36,7 +36,7 @@ mv /opt/conda/conda-meta/history /opt/conda/conda-meta/history.$(date +%Y-%m-%d- echo > /opt/conda/conda-meta/history micromamba install --root-prefix ~/.conda --prefix /opt/conda \ --yes --override-channels --channel conda-forge --strict-channel-priority \ - pip python=3.12 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" + pip python=3.14 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" export CONDA_LIBMAMBA_SOLVER_NO_CHANNELS_FROM_INSTALLED=1 # set up the condarc diff --git a/.scripts/run_osx_build.sh b/.scripts/run_osx_build.sh index 9d7c391..aff5569 100755 --- a/.scripts/run_osx_build.sh +++ b/.scripts/run_osx_build.sh @@ -26,7 +26,7 @@ chmod +x "${micromamba_exe}" echo "Creating environment" "${micromamba_exe}" create --yes --root-prefix "${MAMBA_ROOT_PREFIX}" --prefix "${MINIFORGE_HOME}" \ --channel conda-forge \ - pip python=3.12 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" + pip python=3.14 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" echo "Moving pkgs cache from ${MAMBA_ROOT_PREFIX} to ${MINIFORGE_HOME}" mv "${MAMBA_ROOT_PREFIX}/pkgs" "${MINIFORGE_HOME}" echo "Cleaning up micromamba" diff --git a/.scripts/run_win_build.bat b/.scripts/run_win_build.bat index 6a6309e..e11c3ec 100755 --- a/.scripts/run_win_build.bat +++ b/.scripts/run_win_build.bat @@ -31,7 +31,7 @@ if !errorlevel! neq 0 exit /b !errorlevel! echo Creating environment call "%MICROMAMBA_EXE%" create --yes --root-prefix "%MAMBA_ROOT_PREFIX%" --prefix "%MINIFORGE_HOME%" ^ --channel conda-forge ^ - pip python=3.12 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" + pip python=3.14 conda-build conda-forge-ci-setup=4 "conda-build>=26.3" if !errorlevel! neq 0 exit /b !errorlevel! echo Removing %MAMBA_ROOT_PREFIX% del /S /Q "%MAMBA_ROOT_PREFIX%" >nul From 27039b2b5c11f16bd3798f6fa44e694bf3836d02 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:35:45 -0400 Subject: [PATCH 3/4] try again --- recipe/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipe/meta.yaml b/recipe/meta.yaml index 70489d6..7be9a17 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -56,7 +56,7 @@ test: - ase - tomli commands: - - python -c "from dftd3.parameters import get_all_damping_params as f; p=f(data_file='assets/parameters.toml'); print(len(p), 'e.g.', sorted(p)[:3])" + - python -c "from dftd3.parameters import get_all_damping_params as f; p=f(); print(len(p), 'e.g.', sorted(p)[:3])" about: home: https://github.com/awvwgk/simple-dftd3/tree/main/python From 9b1d013283d549eec9e560d2d189fb4747542521 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:44:12 -0400 Subject: [PATCH 4/4] now apply patch to fix win py315 --- recipe/meta.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/recipe/meta.yaml b/recipe/meta.yaml index 7be9a17..f47cbc0 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -8,6 +8,8 @@ package: source: url: https://github.com/dftd3/simple-dftd3/archive/refs/tags/v{{ version }}.tar.gz sha256: 534919ebc44bb59de323513f41d1c1fba5f457008323d2e67087351a76c8fd9f + patches: + - 0001-new-conda-python-Windows-layout.patch build: number: 2