From 179f23dce70d70d135dcb6955bdb51e29dd7f269 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:50:21 -0400 Subject: [PATCH 1/2] set up win py315 to fail --- ...0001-new-conda-python-Windows-layout.patch | 47 +++++++++++++++++++ recipe/conda_build_config.yaml | 2 - recipe/meta.yaml | 5 +- 3 files changed, 50 insertions(+), 4 deletions(-) create mode 100644 recipe/0001-new-conda-python-Windows-layout.patch delete mode 100644 recipe/conda_build_config.yaml 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..e4acb9d --- /dev/null +++ b/recipe/0001-new-conda-python-Windows-layout.patch @@ -0,0 +1,47 @@ +From 7c2b41f921d4e5de5d4a43d76072bc7149692a66 Mon Sep 17 00:00:00 2001 +From: "Lori A. Burns" +Date: Sun, 11 Oct 2026 19:42:09 -0400 +Subject: [PATCH 1/1] new conda python Windows layout + +--- + python/dftd4/parameters.py | 17 ++++++++++++++++- + 1 file changed, 16 insertions(+), 1 deletion(-) + +diff --git a/python/dftd4/parameters.py b/python/dftd4/parameters.py +index 22e58d1..a56f742 100644 +--- a/python/dftd4/parameters.py ++++ b/python/dftd4/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/dftd4/parameters.py|toml + 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/dftd4/parameters.py|toml ++ data_file = join( ++ dirname(__file__), ++ "..", ++ "..", ++ "..", ++ "..", ++ "Library", ++ "share", ++ "dftd4", ++ base_name, ++ ) ++ if not exists(data_file): ++ data_file = join(dirname(__file__), base_name) + + return data_file + +-- +2.40.1 + diff --git a/recipe/conda_build_config.yaml b/recipe/conda_build_config.yaml deleted file mode 100644 index 54cfd49..0000000 --- a/recipe/conda_build_config.yaml +++ /dev/null @@ -1,2 +0,0 @@ -channel_sources: - - conda-forge/label/qcelemental_dev,conda-forge diff --git a/recipe/meta.yaml b/recipe/meta.yaml index 91277c0..b337bab 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -10,7 +10,7 @@ source: sha256: 3cbb7c782428d8e31bbcddd489181fc3a25be028032caaa9d034447cd3ec439b build: - number: 0 + number: 1 requirements: build: @@ -40,7 +40,7 @@ requirements: - numpy - python run_constrained: - - qcelemental >=0.50.0rc3 # [py == 314] + - qcelemental >=0.50.0 # [py >= 314] test: imports: @@ -51,6 +51,7 @@ test: - ase commands: - pytest --pyargs dftd4 -vv + - python -c "from dftd4.parameters import get_all_damping_params as f; p=f(); print(len(p), 'e.g.', sorted(p)[:3])" about: From c438e782d643b93021a7abe7f78f16097adcd752 Mon Sep 17 00:00:00 2001 From: "Lori A. Burns" Date: Sun, 11 Oct 2026 19:52:42 -0400 Subject: [PATCH 2/2] 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 --- .ci_support/linux_64_python3.11.____cpython.yaml | 2 +- .ci_support/linux_64_python3.12.____cpython.yaml | 2 +- .ci_support/linux_64_python3.13.____cp313.yaml | 2 +- .ci_support/linux_64_python3.14.____cp314.yaml | 2 +- .ci_support/linux_aarch64_python3.11.____cpython.yaml | 2 +- .ci_support/linux_aarch64_python3.12.____cpython.yaml | 2 +- .ci_support/linux_aarch64_python3.13.____cp313.yaml | 2 +- .ci_support/linux_aarch64_python3.14.____cp314.yaml | 2 +- .ci_support/linux_ppc64le_python3.11.____cpython.yaml | 2 +- .ci_support/linux_ppc64le_python3.12.____cpython.yaml | 2 +- .ci_support/linux_ppc64le_python3.13.____cp313.yaml | 2 +- .ci_support/linux_ppc64le_python3.14.____cp314.yaml | 2 +- .ci_support/osx_64_python3.11.____cpython.yaml | 2 +- .ci_support/osx_64_python3.12.____cpython.yaml | 2 +- .ci_support/osx_64_python3.13.____cp313.yaml | 2 +- .ci_support/osx_64_python3.14.____cp314.yaml | 2 +- .ci_support/osx_arm64_python3.11.____cpython.yaml | 2 +- .ci_support/osx_arm64_python3.12.____cpython.yaml | 2 +- .ci_support/osx_arm64_python3.13.____cp313.yaml | 2 +- .ci_support/osx_arm64_python3.14.____cp314.yaml | 2 +- .ci_support/win_64_python3.11.____cpython.yaml | 2 +- .ci_support/win_64_python3.12.____cpython.yaml | 2 +- .ci_support/win_64_python3.13.____cp313.yaml | 2 +- .ci_support/win_64_python3.14.____cp314.yaml | 2 +- 24 files changed, 24 insertions(+), 24 deletions(-) diff --git a/.ci_support/linux_64_python3.11.____cpython.yaml b/.ci_support/linux_64_python3.11.____cpython.yaml index 8c30310..9f6c72c 100644 --- a/.ci_support/linux_64_python3.11.____cpython.yaml +++ b/.ci_support/linux_64_python3.11.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_64_python3.12.____cpython.yaml b/.ci_support/linux_64_python3.12.____cpython.yaml index e1ac08a..a655009 100644 --- a/.ci_support/linux_64_python3.12.____cpython.yaml +++ b/.ci_support/linux_64_python3.12.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_64_python3.13.____cp313.yaml b/.ci_support/linux_64_python3.13.____cp313.yaml index 63cac0f..7c2e7ac 100644 --- a/.ci_support/linux_64_python3.13.____cp313.yaml +++ b/.ci_support/linux_64_python3.13.____cp313.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_64_python3.14.____cp314.yaml b/.ci_support/linux_64_python3.14.____cp314.yaml index 2e7f0a2..43930f7 100644 --- a/.ci_support/linux_64_python3.14.____cp314.yaml +++ b/.ci_support/linux_64_python3.14.____cp314.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_aarch64_python3.11.____cpython.yaml b/.ci_support/linux_aarch64_python3.11.____cpython.yaml index 9cfe507..faa91ba 100644 --- a/.ci_support/linux_aarch64_python3.11.____cpython.yaml +++ b/.ci_support/linux_aarch64_python3.11.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_aarch64_python3.12.____cpython.yaml b/.ci_support/linux_aarch64_python3.12.____cpython.yaml index 3060203..f319518 100644 --- a/.ci_support/linux_aarch64_python3.12.____cpython.yaml +++ b/.ci_support/linux_aarch64_python3.12.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_aarch64_python3.13.____cp313.yaml b/.ci_support/linux_aarch64_python3.13.____cp313.yaml index 9ce98cf..e7f09d6 100644 --- a/.ci_support/linux_aarch64_python3.13.____cp313.yaml +++ b/.ci_support/linux_aarch64_python3.13.____cp313.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_aarch64_python3.14.____cp314.yaml b/.ci_support/linux_aarch64_python3.14.____cp314.yaml index 30def60..0533c7b 100644 --- a/.ci_support/linux_aarch64_python3.14.____cp314.yaml +++ b/.ci_support/linux_aarch64_python3.14.____cp314.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_ppc64le_python3.11.____cpython.yaml b/.ci_support/linux_ppc64le_python3.11.____cpython.yaml index 561b1f1..0054084 100644 --- a/.ci_support/linux_ppc64le_python3.11.____cpython.yaml +++ b/.ci_support/linux_ppc64le_python3.11.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_ppc64le_python3.12.____cpython.yaml b/.ci_support/linux_ppc64le_python3.12.____cpython.yaml index 684d1a5..e6b1c5f 100644 --- a/.ci_support/linux_ppc64le_python3.12.____cpython.yaml +++ b/.ci_support/linux_ppc64le_python3.12.____cpython.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_ppc64le_python3.13.____cp313.yaml b/.ci_support/linux_ppc64le_python3.13.____cp313.yaml index e78ea14..e6ddd6e 100644 --- a/.ci_support/linux_ppc64le_python3.13.____cp313.yaml +++ b/.ci_support/linux_ppc64le_python3.13.____cp313.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/linux_ppc64le_python3.14.____cp314.yaml b/.ci_support/linux_ppc64le_python3.14.____cp314.yaml index c39131a..f75f47d 100644 --- a/.ci_support/linux_ppc64le_python3.14.____cp314.yaml +++ b/.ci_support/linux_ppc64le_python3.14.____cp314.yaml @@ -7,7 +7,7 @@ c_stdlib: c_stdlib_version: - '2.17' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main docker_image: diff --git a/.ci_support/osx_64_python3.11.____cpython.yaml b/.ci_support/osx_64_python3.11.____cpython.yaml index f5e8404..a17655b 100644 --- a/.ci_support/osx_64_python3.11.____cpython.yaml +++ b/.ci_support/osx_64_python3.11.____cpython.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_64_python3.12.____cpython.yaml b/.ci_support/osx_64_python3.12.____cpython.yaml index e0e84cf..4a89b03 100644 --- a/.ci_support/osx_64_python3.12.____cpython.yaml +++ b/.ci_support/osx_64_python3.12.____cpython.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_64_python3.13.____cp313.yaml b/.ci_support/osx_64_python3.13.____cp313.yaml index 15872dc..48ba7f7 100644 --- a/.ci_support/osx_64_python3.13.____cp313.yaml +++ b/.ci_support/osx_64_python3.13.____cp313.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_64_python3.14.____cp314.yaml b/.ci_support/osx_64_python3.14.____cp314.yaml index dae98e9..65cc7b5 100644 --- a/.ci_support/osx_64_python3.14.____cp314.yaml +++ b/.ci_support/osx_64_python3.14.____cp314.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_arm64_python3.11.____cpython.yaml b/.ci_support/osx_arm64_python3.11.____cpython.yaml index ceeea15..00bcaf7 100644 --- a/.ci_support/osx_arm64_python3.11.____cpython.yaml +++ b/.ci_support/osx_arm64_python3.11.____cpython.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_arm64_python3.12.____cpython.yaml b/.ci_support/osx_arm64_python3.12.____cpython.yaml index 4274128..e2b569b 100644 --- a/.ci_support/osx_arm64_python3.12.____cpython.yaml +++ b/.ci_support/osx_arm64_python3.12.____cpython.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_arm64_python3.13.____cp313.yaml b/.ci_support/osx_arm64_python3.13.____cp313.yaml index 59e1df2..108c37f 100644 --- a/.ci_support/osx_arm64_python3.13.____cp313.yaml +++ b/.ci_support/osx_arm64_python3.13.____cp313.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/osx_arm64_python3.14.____cp314.yaml b/.ci_support/osx_arm64_python3.14.____cp314.yaml index 1defcba..353a2e0 100644 --- a/.ci_support/osx_arm64_python3.14.____cp314.yaml +++ b/.ci_support/osx_arm64_python3.14.____cp314.yaml @@ -11,7 +11,7 @@ c_stdlib: c_stdlib_version: - '11.0' channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/win_64_python3.11.____cpython.yaml b/.ci_support/win_64_python3.11.____cpython.yaml index 6fb6ba3..6a7dd45 100644 --- a/.ci_support/win_64_python3.11.____cpython.yaml +++ b/.ci_support/win_64_python3.11.____cpython.yaml @@ -1,5 +1,5 @@ channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/win_64_python3.12.____cpython.yaml b/.ci_support/win_64_python3.12.____cpython.yaml index 8fcddd8..2a56386 100644 --- a/.ci_support/win_64_python3.12.____cpython.yaml +++ b/.ci_support/win_64_python3.12.____cpython.yaml @@ -1,5 +1,5 @@ channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/win_64_python3.13.____cp313.yaml b/.ci_support/win_64_python3.13.____cp313.yaml index c818485..0a999c9 100644 --- a/.ci_support/win_64_python3.13.____cp313.yaml +++ b/.ci_support/win_64_python3.13.____cp313.yaml @@ -1,5 +1,5 @@ channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: diff --git a/.ci_support/win_64_python3.14.____cp314.yaml b/.ci_support/win_64_python3.14.____cp314.yaml index d2e1554..96255be 100644 --- a/.ci_support/win_64_python3.14.____cp314.yaml +++ b/.ci_support/win_64_python3.14.____cp314.yaml @@ -1,5 +1,5 @@ channel_sources: -- conda-forge/label/qcelemental_dev,conda-forge +- conda-forge channel_targets: - conda-forge main libblas: