From 44c402f7fc56a76bf28b8e22b6acdf5ccf12ca5f Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 9 May 2024 22:41:04 -0700
Subject: [PATCH 01/13] switch repo to openmm org
---
download_wheels.sh | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/download_wheels.sh b/download_wheels.sh
index e135039..e4a8b0a 100755
--- a/download_wheels.sh
+++ b/download_wheels.sh
@@ -2,5 +2,5 @@
mkdir -p dist
cd dist
-list_asset_url="https://api.github.com/repos/isuruf/openmm-wheels/releases/tags/${1}"
+list_asset_url="https://api.github.com/repos/openmm/openmm-wheels/releases/tags/${1}"
curl -s $list_asset_url | grep "\"browser_download_url\"" | xargs -i echo {} | cut -b 23- | xargs -i curl -LO {}
From 0e3e47c20f979bcf0fc7f26e7bc142b8c04e24b9 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 10 May 2024 17:04:22 -0700
Subject: [PATCH 02/13] patch in numpy as a dep
---
recipe/gh4537.patch | 12 ++++++++++++
recipe/meta.yaml | 1 +
2 files changed, 13 insertions(+)
create mode 100644 recipe/gh4537.patch
diff --git a/recipe/gh4537.patch b/recipe/gh4537.patch
new file mode 100644
index 0000000..9cc084b
--- /dev/null
+++ b/recipe/gh4537.patch
@@ -0,0 +1,12 @@
+diff --git a/wrappers/python/setup.py b/wrappers/python/setup.py
+index d2a147065..20e1c6758 100644
+--- a/wrappers/python/setup.py
++++ b/wrappers/python/setup.py
+@@ -164,6 +164,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
+ (through custom forces and integrators), openness, and high performance
+ (especially on recent GPUs) that make it truly unique among simulation codes.
+ """
++ setupKeywords["install_requires"] = ["numpy"]
+
+ define_macros = [('MAJOR_VERSION', major_version_num),
+ ('MINOR_VERSION', minor_version_num)]
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 3481da0..c88854d 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -20,6 +20,7 @@ source:
patches:
- 0001-wheels.patch
- gh4498.patch
+ - gh4537.patch
build:
number: {{ build }}
From 06fc645b47cfd587435b4dc9408b04e74f96c68d Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 16 May 2024 07:51:31 -0700
Subject: [PATCH 03/13] update action and allow overwrite
---
extra.yml | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/extra.yml b/extra.yml
index da62083..6a0e966 100644
--- a/extra.yml
+++ b/extra.yml
@@ -1,10 +1,11 @@
- name: Upload artifacts to Github
- uses: actions/upload-artifact@v2
+ uses: actions/upload-artifact@v4
with:
path: build_artifacts/pypi_wheels
name: ${{ matrix.CONFIG }}
+ overwrite: true
- name: Upload artifacts to Github release
uses: svenstaro/upload-release-action@v2
From 2954fb38731eaff7fd94a9177187a9cc6868dabc Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 16 May 2024 07:53:14 -0700
Subject: [PATCH 04/13] update action and allow overwrite
---
.github/workflows/conda-build.yml | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/.github/workflows/conda-build.yml b/.github/workflows/conda-build.yml
index 1bced80..d058f1e 100644
--- a/.github/workflows/conda-build.yml
+++ b/.github/workflows/conda-build.yml
@@ -319,10 +319,11 @@ jobs:
if: matrix.os == 'windows'
- name: Upload artifacts to Github
- uses: actions/upload-artifact@v2
+ uses: actions/upload-artifact@v4
with:
path: build_artifacts/pypi_wheels
name: ${{ matrix.CONFIG }}
+ overwrite: true
- name: Upload artifacts to Github release
uses: svenstaro/upload-release-action@v2
From 1e486428435ebb08100c410357b6c56cdce44373 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 16 May 2024 11:40:22 -0700
Subject: [PATCH 05/13] adjust patch slightly since gh4498.patch modifies
setup.py as well
---
recipe/gh4537.patch | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/recipe/gh4537.patch b/recipe/gh4537.patch
index 9cc084b..19ec14f 100644
--- a/recipe/gh4537.patch
+++ b/recipe/gh4537.patch
@@ -1,12 +1,13 @@
diff --git a/wrappers/python/setup.py b/wrappers/python/setup.py
-index d2a147065..20e1c6758 100644
+index f5de33531..da3ffd36a 100644
--- a/wrappers/python/setup.py
+++ b/wrappers/python/setup.py
-@@ -164,6 +164,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
- (through custom forces and integrators), openness, and high performance
+@@ -166,6 +166,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
(especially on recent GPUs) that make it truly unique among simulation codes.
"""
+ setupKeywords["extras_require"] = {"cuda12": f"openmm-cuda=={setupKeywords['version']}.12", "cuda11.2": f"openmm-cuda=={setupKeywords['version']}.11.2", "cuda11.8": f"openmm-cuda=={setupKeywords['version']}.11.8"}
+ setupKeywords["install_requires"] = ["numpy"]
define_macros = [('MAJOR_VERSION', major_version_num),
('MINOR_VERSION', minor_version_num)]
+
From 0678607566719b633c3687a4d0999e94c8b62145 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Thu, 16 May 2024 11:53:44 -0700
Subject: [PATCH 06/13] test to see if my patch is breaking everything
---
recipe/meta.yaml | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index c88854d..077d197 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -20,7 +20,7 @@ source:
patches:
- 0001-wheels.patch
- gh4498.patch
- - gh4537.patch
+ #- gh4537.patch
build:
number: {{ build }}
From 3cb3a9138d387962e7d4e0e89002c2d6f1868180 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 17 May 2024 09:35:38 -0700
Subject: [PATCH 07/13] pin audit wheel
---
recipe/meta.yaml | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 077d197..67b95fa 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -66,7 +66,7 @@ requirements:
# START WHEEL CHANGES
- unzip # [unix]
- patchelf # [linux]
- - auditwheel # [linux]
+ - auditwheel <6 # [linux]
- setuptools # [linux]
- delocate >=0.10.6
- pip
From 568df8da0dbded4f11f23de5bdf71517a0249971 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 17 May 2024 10:03:18 -0700
Subject: [PATCH 08/13] use unix and not linux to pin auditwheel
---
recipe/meta.yaml | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 67b95fa..659ed53 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -66,7 +66,7 @@ requirements:
# START WHEEL CHANGES
- unzip # [unix]
- patchelf # [linux]
- - auditwheel <6 # [linux]
+ - auditwheel <6 # [unix]
- setuptools # [linux]
- delocate >=0.10.6
- pip
From 348f3b7db7e143269aa777a8b14681a02b371a45 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 17 May 2024 10:37:08 -0700
Subject: [PATCH 09/13] duh auditwheel is a linux only thing
---
recipe/meta.yaml | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 659ed53..67b95fa 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -66,7 +66,7 @@ requirements:
# START WHEEL CHANGES
- unzip # [unix]
- patchelf # [linux]
- - auditwheel <6 # [unix]
+ - auditwheel <6 # [linux]
- setuptools # [linux]
- delocate >=0.10.6
- pip
From 60d1c5f9b12eaa984c164898b7833dd6794d53fd Mon Sep 17 00:00:00 2001
From: Isuru Fernando <isuruf@gmail.com>
Date: Wed, 29 May 2024 13:15:56 -0500
Subject: [PATCH 10/13] Fix lints
---
conda-forge.yml | 2 +-
recipe/conda_build_config.yaml | 4 ++--
recipe/meta.yaml | 2 +-
3 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/conda-forge.yml b/conda-forge.yml
index 999b3fc..da647a6 100644
--- a/conda-forge.yml
+++ b/conda-forge.yml
@@ -19,7 +19,7 @@ provider:
win_64: github_actions
github_actions:
free_disk_space: true
-test_on_native_only: true
+test: native_and_emulated
skip_render:
- README.md
- LICENSE.txt
diff --git a/recipe/conda_build_config.yaml b/recipe/conda_build_config.yaml
index 00ddd28..b4a5cf4 100644
--- a/recipe/conda_build_config.yaml
+++ b/recipe/conda_build_config.yaml
@@ -2,5 +2,5 @@ opencl_impl: # [osx]
- apple # [osx]
channel_targets:
- openmm main
-MACOSX_SDK_VERSION: # [osx and x86_64]
- - "10.12" # [osx and x86_64]
+c_stdlib_version: # [linux64]
+- 2.17 # [linux64]
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
index 67b95fa..777d404 100644
--- a/recipe/meta.yaml
+++ b/recipe/meta.yaml
@@ -48,11 +48,11 @@ requirements:
- numpy # [build_platform != target_platform]
- swig # [build_platform != target_platform]
- {{ compiler('c') }}
+ - {{ stdlib('c') }}
- {{ compiler('cxx') }}
- {{ compiler('cuda') }} # [(linux or win) and cuda_compiler != "None"]
- cuda-version {{ cuda_compiler_version }} # [(cuda_compiler_version or "None") != "None"]
- {{ cdt('mesa-libgl-devel') }} # [linux]
- - sysroot_linux-64 2.17 # [linux64]
- cmake
- make # [unix]
- jom # [win]
From 24b7ef365dff0cfae8f74dd3607e84ded4a79463 Mon Sep 17 00:00:00 2001
From: Isuru Fernando <isuruf@gmail.com>
Date: Wed, 29 May 2024 13:17:30 -0500
Subject: [PATCH 11/13] numpy<2
---
recipe/gh4537.patch | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/recipe/gh4537.patch b/recipe/gh4537.patch
index 19ec14f..3a0c6cd 100644
--- a/recipe/gh4537.patch
+++ b/recipe/gh4537.patch
@@ -6,7 +6,7 @@ index f5de33531..da3ffd36a 100644
(especially on recent GPUs) that make it truly unique among simulation codes.
"""
setupKeywords["extras_require"] = {"cuda12": f"openmm-cuda=={setupKeywords['version']}.12", "cuda11.2": f"openmm-cuda=={setupKeywords['version']}.11.2", "cuda11.8": f"openmm-cuda=={setupKeywords['version']}.11.8"}
-+ setupKeywords["install_requires"] = ["numpy"]
++ setupKeywords["install_requires"] = ["numpy<2"]
define_macros = [('MAJOR_VERSION', major_version_num),
('MINOR_VERSION', minor_version_num)]
From 93a1a0aefefb104dc85611f07e7f288f4cec6a73 Mon Sep 17 00:00:00 2001
From: Isuru Fernando <isuruf@gmail.com>
Date: Wed, 29 May 2024 15:43:06 -0500
Subject: [PATCH 12/13] rerender
---
...hon3.10.____cpythonpython_implcpython.yaml | 47 ------------
...thon3.8.____cpythonpython_implcpython.yaml | 47 ------------
...2python3.9.____73_pypypython_implpypy.yaml | 47 ------------
...thon3.9.____cpythonpython_implcpython.yaml | 47 ------------
...hon3.11.____cpythonpython_implcpython.yaml | 47 ------------
...hon3.12.____cpythonpython_implcpython.yaml | 47 ------------
...hon3.10.____cpythonpython_implcpython.yaml | 6 +-
...thon3.8.____cpythonpython_implcpython.yaml | 6 +-
...2python3.9.____73_pypypython_implpypy.yaml | 6 +-
...thon3.9.____cpythonpython_implcpython.yaml | 6 +-
...hon3.11.____cpythonpython_implcpython.yaml | 6 +-
...hon3.12.____cpythonpython_implcpython.yaml | 6 +-
...arm64_numpy1.22python3.10.____cpython.yaml | 2 +
..._arm64_numpy1.22python3.8.____cpython.yaml | 2 +
..._arm64_numpy1.22python3.9.____cpython.yaml | 2 +
...arm64_numpy1.23python3.11.____cpython.yaml | 2 +
...arm64_numpy1.26python3.12.____cpython.yaml | 2 +
...hon3.10.____cpythonpython_implcpython.yaml | 32 --------
...thon3.8.____cpythonpython_implcpython.yaml | 32 --------
...thon3.9.____cpythonpython_implcpython.yaml | 32 --------
...hon3.11.____cpythonpython_implcpython.yaml | 32 --------
...hon3.12.____cpythonpython_implcpython.yaml | 32 --------
.gitattributes | 4 +-
.github/workflows/conda-build.yml | 76 ++++---------------
24 files changed, 43 insertions(+), 525 deletions(-)
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____73_pypypython_implpypy.yaml
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.26python3.12.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.10.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.8.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.9.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.23python3.11.____cpythonpython_implcpython.yaml
delete mode 100644 .ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.26python3.12.____cpythonpython_implcpython.yaml
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpythonpython_implcpython.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpythonpython_implcpython.yaml
deleted file mode 100644
index c9e2cd7..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.10.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpythonpython_implcpython.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpythonpython_implcpython.yaml
deleted file mode 100644
index d4ad6d5..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.8.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____73_pypypython_implpypy.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____73_pypypython_implpypy.yaml
deleted file mode 100644
index f7cd203..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____73_pypypython_implpypy.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.9.* *_73_pypy
-python_impl:
-- pypy
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpythonpython_implcpython.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpythonpython_implcpython.yaml
deleted file mode 100644
index bfd9942..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.9.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpythonpython_implcpython.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpythonpython_implcpython.yaml
deleted file mode 100644
index 7a95b0e..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.23'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.11.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.26python3.12.____cpythonpython_implcpython.yaml b/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.26python3.12.____cpythonpython_implcpython.yaml
deleted file mode 100644
index fca536f..0000000
--- a/.ci_support/linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.26python3.12.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,47 +0,0 @@
-c_compiler:
-- gcc
-c_compiler_version:
-- '10'
-c_stdlib:
-- sysroot
-c_stdlib_version:
-- '2.17'
-cdt_name:
-- cos7
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- gxx
-cxx_compiler_version:
-- '10'
-docker_image:
-- quay.io/condaforge/linux-anvil-cuda:11.2
-numpy:
-- '1.26'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.12.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- linux-64
-zip_keys:
-- - c_compiler_version
- - cxx_compiler_version
- - c_stdlib_version
- - cdt_name
- - cuda_compiler
- - cuda_compiler_version
- - docker_image
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/osx_64_numpy1.22python3.10.____cpythonpython_implcpython.yaml b/.ci_support/osx_64_numpy1.22python3.10.____cpythonpython_implcpython.yaml
index 225a219..23847c0 100644
--- a/.ci_support/osx_64_numpy1.22python3.10.____cpythonpython_implcpython.yaml
+++ b/.ci_support/osx_64_numpy1.22python3.10.____cpythonpython_implcpython.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_64_numpy1.22python3.8.____cpythonpython_implcpython.yaml b/.ci_support/osx_64_numpy1.22python3.8.____cpythonpython_implcpython.yaml
index b19d160..06b0b44 100644
--- a/.ci_support/osx_64_numpy1.22python3.8.____cpythonpython_implcpython.yaml
+++ b/.ci_support/osx_64_numpy1.22python3.8.____cpythonpython_implcpython.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_64_numpy1.22python3.9.____73_pypypython_implpypy.yaml b/.ci_support/osx_64_numpy1.22python3.9.____73_pypypython_implpypy.yaml
index 356b220..67e4165 100644
--- a/.ci_support/osx_64_numpy1.22python3.9.____73_pypypython_implpypy.yaml
+++ b/.ci_support/osx_64_numpy1.22python3.9.____73_pypypython_implpypy.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_64_numpy1.22python3.9.____cpythonpython_implcpython.yaml b/.ci_support/osx_64_numpy1.22python3.9.____cpythonpython_implcpython.yaml
index a705b6d..55ecc00 100644
--- a/.ci_support/osx_64_numpy1.22python3.9.____cpythonpython_implcpython.yaml
+++ b/.ci_support/osx_64_numpy1.22python3.9.____cpythonpython_implcpython.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_64_numpy1.23python3.11.____cpythonpython_implcpython.yaml b/.ci_support/osx_64_numpy1.23python3.11.____cpythonpython_implcpython.yaml
index b0eab51..056e0c9 100644
--- a/.ci_support/osx_64_numpy1.23python3.11.____cpythonpython_implcpython.yaml
+++ b/.ci_support/osx_64_numpy1.23python3.11.____cpythonpython_implcpython.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_64_numpy1.26python3.12.____cpythonpython_implcpython.yaml b/.ci_support/osx_64_numpy1.26python3.12.____cpythonpython_implcpython.yaml
index 3618364..28ab952 100644
--- a/.ci_support/osx_64_numpy1.26python3.12.____cpythonpython_implcpython.yaml
+++ b/.ci_support/osx_64_numpy1.26python3.12.____cpythonpython_implcpython.yaml
@@ -1,7 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
-- '10.9'
+- '10.13'
MACOSX_SDK_VERSION:
-- '10.12'
+- '10.13'
c_compiler:
- clang
c_compiler_version:
@@ -9,7 +9,7 @@ c_compiler_version:
c_stdlib:
- macosx_deployment_target
c_stdlib_version:
-- '10.9'
+- '10.13'
channel_sources:
- conda-forge
channel_targets:
diff --git a/.ci_support/osx_arm64_numpy1.22python3.10.____cpython.yaml b/.ci_support/osx_arm64_numpy1.22python3.10.____cpython.yaml
index a2db189..fa30a36 100644
--- a/.ci_support/osx_arm64_numpy1.22python3.10.____cpython.yaml
+++ b/.ci_support/osx_arm64_numpy1.22python3.10.____cpython.yaml
@@ -1,5 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
- '11.0'
+MACOSX_SDK_VERSION:
+- '11.0'
c_compiler:
- clang
c_compiler_version:
diff --git a/.ci_support/osx_arm64_numpy1.22python3.8.____cpython.yaml b/.ci_support/osx_arm64_numpy1.22python3.8.____cpython.yaml
index 6fd7eab..ea8cee3 100644
--- a/.ci_support/osx_arm64_numpy1.22python3.8.____cpython.yaml
+++ b/.ci_support/osx_arm64_numpy1.22python3.8.____cpython.yaml
@@ -1,5 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
- '11.0'
+MACOSX_SDK_VERSION:
+- '11.0'
c_compiler:
- clang
c_compiler_version:
diff --git a/.ci_support/osx_arm64_numpy1.22python3.9.____cpython.yaml b/.ci_support/osx_arm64_numpy1.22python3.9.____cpython.yaml
index 222bea3..4c67ecd 100644
--- a/.ci_support/osx_arm64_numpy1.22python3.9.____cpython.yaml
+++ b/.ci_support/osx_arm64_numpy1.22python3.9.____cpython.yaml
@@ -1,5 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
- '11.0'
+MACOSX_SDK_VERSION:
+- '11.0'
c_compiler:
- clang
c_compiler_version:
diff --git a/.ci_support/osx_arm64_numpy1.23python3.11.____cpython.yaml b/.ci_support/osx_arm64_numpy1.23python3.11.____cpython.yaml
index 382e16f..68acf9e 100644
--- a/.ci_support/osx_arm64_numpy1.23python3.11.____cpython.yaml
+++ b/.ci_support/osx_arm64_numpy1.23python3.11.____cpython.yaml
@@ -1,5 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
- '11.0'
+MACOSX_SDK_VERSION:
+- '11.0'
c_compiler:
- clang
c_compiler_version:
diff --git a/.ci_support/osx_arm64_numpy1.26python3.12.____cpython.yaml b/.ci_support/osx_arm64_numpy1.26python3.12.____cpython.yaml
index 712de90..c31252e 100644
--- a/.ci_support/osx_arm64_numpy1.26python3.12.____cpython.yaml
+++ b/.ci_support/osx_arm64_numpy1.26python3.12.____cpython.yaml
@@ -1,5 +1,7 @@
MACOSX_DEPLOYMENT_TARGET:
- '11.0'
+MACOSX_SDK_VERSION:
+- '11.0'
c_compiler:
- clang
c_compiler_version:
diff --git a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.10.____cpythonpython_implcpython.yaml b/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.10.____cpythonpython_implcpython.yaml
deleted file mode 100644
index 233bbd6..0000000
--- a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.10.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,32 +0,0 @@
-c_compiler:
-- vs2019
-c_stdlib:
-- vs
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- vs2019
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.10.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- win-64
-zip_keys:
-- - cuda_compiler
- - cuda_compiler_version
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.8.____cpythonpython_implcpython.yaml b/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.8.____cpythonpython_implcpython.yaml
deleted file mode 100644
index d27e795..0000000
--- a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.8.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,32 +0,0 @@
-c_compiler:
-- vs2019
-c_stdlib:
-- vs
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- vs2019
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.8.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- win-64
-zip_keys:
-- - cuda_compiler
- - cuda_compiler_version
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.9.____cpythonpython_implcpython.yaml b/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.9.____cpythonpython_implcpython.yaml
deleted file mode 100644
index 140c872..0000000
--- a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.9.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,32 +0,0 @@
-c_compiler:
-- vs2019
-c_stdlib:
-- vs
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- vs2019
-numpy:
-- '1.22'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.9.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- win-64
-zip_keys:
-- - cuda_compiler
- - cuda_compiler_version
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.23python3.11.____cpythonpython_implcpython.yaml b/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.23python3.11.____cpythonpython_implcpython.yaml
deleted file mode 100644
index 7648041..0000000
--- a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.23python3.11.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,32 +0,0 @@
-c_compiler:
-- vs2019
-c_stdlib:
-- vs
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- vs2019
-numpy:
-- '1.23'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.11.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- win-64
-zip_keys:
-- - cuda_compiler
- - cuda_compiler_version
-- - python
- - numpy
- - python_impl
diff --git a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.26python3.12.____cpythonpython_implcpython.yaml b/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.26python3.12.____cpythonpython_implcpython.yaml
deleted file mode 100644
index ae86a71..0000000
--- a/.ci_support/win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.26python3.12.____cpythonpython_implcpython.yaml
+++ /dev/null
@@ -1,32 +0,0 @@
-c_compiler:
-- vs2019
-c_stdlib:
-- vs
-channel_sources:
-- conda-forge
-channel_targets:
-- openmm main
-cuda_compiler:
-- nvcc
-cuda_compiler_version:
-- '11.2'
-cxx_compiler:
-- vs2019
-numpy:
-- '1.26'
-pin_run_as_build:
- python:
- min_pin: x.x
- max_pin: x.x
-python:
-- 3.12.* *_cpython
-python_impl:
-- cpython
-target_platform:
-- win-64
-zip_keys:
-- - cuda_compiler
- - cuda_compiler_version
-- - python
- - numpy
- - python_impl
diff --git a/.gitattributes b/.gitattributes
index 7f32763..18f114a 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -20,8 +20,8 @@ bld.bat text eol=crlf
.travis.yml linguist-generated=true
.scripts/* linguist-generated=true
.woodpecker.yml linguist-generated=true
-LICENSE.txt linguist-generated=true
-README.md linguist-generated=true
+/LICENSE.txt linguist-generated=true
+/README.md linguist-generated=true
azure-pipelines.yml linguist-generated=true
build-locally.py linguist-generated=true
shippable.yml linguist-generated=true
diff --git a/.github/workflows/conda-build.yml b/.github/workflows/conda-build.yml
index d058f1e..f0dd0c5 100644
--- a/.github/workflows/conda-build.yml
+++ b/.github/workflows/conda-build.yml
@@ -21,36 +21,6 @@ jobs:
fail-fast: false
matrix:
include:
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.10.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.8.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____73_pypypython_implpypy
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.22python3.9.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.23python3.11.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- - CONFIG: linux_64_c_compiler_version10cuda_compilernvcccuda_compiler_version11.2cxx_compiler_version10numpy1.26python3.12.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: ubuntu
- runs_on: ['ubuntu-latest']
- DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cuda:11.2
- CONFIG: linux_64_c_compiler_version11cuda_compilernvcccuda_compiler_version11.8cxx_compiler_version11numpy1.22python3.10.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: ubuntu
@@ -114,47 +84,47 @@ jobs:
- CONFIG: osx_64_numpy1.22python3.10.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_64_numpy1.22python3.8.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_64_numpy1.22python3.9.____73_pypypython_implpypy
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_64_numpy1.22python3.9.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_64_numpy1.23python3.11.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_64_numpy1.26python3.12.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_arm64_numpy1.22python3.10.____cpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_arm64_numpy1.22python3.8.____cpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_arm64_numpy1.22python3.9.____cpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_arm64_numpy1.23python3.11.____cpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: osx_arm64_numpy1.26python3.12.____cpython
UPLOAD_PACKAGES: True
os: macos
- runs_on: ['macos-latest']
+ runs_on: ['macos-13']
- CONFIG: win_64_cuda_compilercuda-nvcccuda_compiler_version12.0numpy1.22python3.10.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: windows
@@ -175,26 +145,6 @@ jobs:
UPLOAD_PACKAGES: True
os: windows
runs_on: ['windows-latest']
- - CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.10.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: windows
- runs_on: ['windows-latest']
- - CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.8.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: windows
- runs_on: ['windows-latest']
- - CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.22python3.9.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: windows
- runs_on: ['windows-latest']
- - CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.23python3.11.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: windows
- runs_on: ['windows-latest']
- - CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.2numpy1.26python3.12.____cpythonpython_implcpython
- UPLOAD_PACKAGES: True
- os: windows
- runs_on: ['windows-latest']
- CONFIG: win_64_cuda_compilernvcccuda_compiler_version11.8numpy1.22python3.10.____cpythonpython_implcpython
UPLOAD_PACKAGES: True
os: windows
@@ -241,7 +191,7 @@ jobs:
df -h
- name: Checkout code
- uses: actions/checkout@v4
+ uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4.1.4
- name: Build on Linux
if: matrix.os == 'ubuntu'
@@ -295,7 +245,7 @@ jobs:
./.scripts/run_osx_build.sh
- name: Install Miniconda for windows
- uses: conda-incubator/setup-miniconda@v2
+ uses: conda-incubator/setup-miniconda@a4260408e20b96e80095f42ff7f1a15b27dd94ca # v3.0.4
with:
miniforge-version: latest
miniforge-variant: Mambaforge
From b3e46e33e66d7df1f17b83131747af7eb9428e98 Mon Sep 17 00:00:00 2001
From: Isuru Fernando <isuruf@gmail.com>
Date: Wed, 10 Jul 2024 22:39:19 -0500
Subject: [PATCH 13/13] use vault
---
recipe/build_openmm.sh | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/recipe/build_openmm.sh b/recipe/build_openmm.sh
index 13b785d..0916246 100644
--- a/recipe/build_openmm.sh
+++ b/recipe/build_openmm.sh
@@ -16,7 +16,9 @@ else
fi
if [[ "$use_conda_compilers" == "0" ]]; then
- /usr/bin/sudo -n yum install -y centos-release-scl
+ # Installing just centos-release-scl would use https://mirror.centos.org which is deprecated now.
+ # Install a repo that has https://vault.centos.org in it.
+ /usr/bin/sudo -n yum install -y https://github.com/isuruf/isuruf.github.io/releases/download/v1.0/centos-release-scl-7-9.2009.noarch.rpm
/usr/bin/sudo -n yum install -y devtoolset-10-gcc "devtoolset-10-gcc-c++"
source /opt/rh/devtoolset-10/enable
LIBGCC_DIR=$(dirname $(gcc -print-libgcc-file-name))