Skip to content

Py315 winfix #46

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
awvwgk merged 2 commits into from
Oct 12, 2026
Merged

Py315 winfix #46

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
179f23d
set up win py315 to fail
loriab Oct 11, 2026
c438e78
MNT: Re-rendered with conda-smithy 2026.9.23 and conda-forge-pinning …
loriab Oct 11, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .ci_support/linux_64_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_64_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_64_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_64_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_aarch64_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_aarch64_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_aarch64_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_aarch64_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_ppc64le_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_ppc64le_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_ppc64le_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/linux_ppc64le_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_64_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_64_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_64_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_64_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_arm64_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_arm64_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_arm64_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/osx_arm64_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/win_64_python3.11.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
channel_sources:
- conda-forge/label/qcelemental_dev,conda-forge
- conda-forge
channel_targets:
- conda-forge main
libblas:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/win_64_python3.12.____cpython.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
channel_sources:
- conda-forge/label/qcelemental_dev,conda-forge
- conda-forge
channel_targets:
- conda-forge main
libblas:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/win_64_python3.13.____cp313.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
channel_sources:
- conda-forge/label/qcelemental_dev,conda-forge
- conda-forge
channel_targets:
- conda-forge main
libblas:
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/win_64_python3.14.____cp314.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
channel_sources:
- conda-forge/label/qcelemental_dev,conda-forge
- conda-forge
channel_targets:
- conda-forge main
libblas:
Expand Down
47 changes: 47 additions & 0 deletions recipe/0001-new-conda-python-Windows-layout.patch
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,47 @@
From 7c2b41f921d4e5de5d4a43d76072bc7149692a66 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
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

2 changes: 0 additions & 2 deletions recipe/conda_build_config.yaml
View file
Open in desktop

This file was deleted.

5 changes: 3 additions & 2 deletions recipe/meta.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ source:
sha256: 3cbb7c782428d8e31bbcddd489181fc3a25be028032caaa9d034447cd3ec439b

build:
number: 0
number: 1

requirements:
build:
Expand Down Expand Up @@ -40,7 +40,7 @@ requirements:
- numpy
- python
run_constrained:
- qcelemental >=0.50.0rc3 # [py == 314]
- qcelemental >=0.50.0 # [py >= 314]

test:
imports:
Expand All @@ -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:
Expand Down
Loading