Migrate CI and dependencies from ryanmrichard to NWChemEx - #388

Merged

ryanmrichard merged 33 commits into

masterfrom

build_overhaul

Aug 6, 2026

Commits on Aug 5, 2026

switched over to new build system
ryanmrichard
committed
bd0b0d8
refactor CMake
ryanmrichard
committed
4d67d1f
adds upstream dependencies
ryanmrichard
committed
f80833d
code cleanup
ryanmrichard
committed
4e0ccc1
add mac files to gitignore
ryanmrichard
committed
7ce6307
Retarget NWChemEx/ -> ryanmrichard/ for fork testing; adopt test_nwx_cmake_build
ryanmrichard
committed
ac1fa6f
Apply pre-commit formatting fixes (end-of-file, clang-format include order)
ryanmrichard
committed
a752722
Fix isort import ordering; link Python::Python into unit_test_pluginplay
ryanmrichard
committed
4f9894c
Link Python::Python on the library itself, not just the unit test target
ryanmrichard
committed
eba0612
Build py_test_pluginplay pybind11 test-helper module
ryanmrichard
committed
2459d0a
Build pluginplay_examples pybind11 module
ryanmrichard
committed
8af3ad4
Reuse nwx_python_module for py_test_pluginplay/pluginplay_examples
ryanmrichard
committed
9e7ce0f
Add TestPyPI publish job to merge.yaml; retarget NWXCMake build dep to fork

ryanmrichard
and
claude
committed
b1f37f6
Use shared deploy_to_pypi.yaml (fixes macOS-leg publish failure)

ryanmrichard
and
claude
committed
4d750b8
Inline deploy_to_pypi (reusable workflows unsupported by PyPI trusted publishing)

ryanmrichard
and
claude
committed
a313a0d
deploy_to_pypi: install MPI inside the cibuildwheel manylinux/macOS containers

ryanmrichard
and
claude
committed
02bfbe1
Retrigger CI: pick up nwxcmake rpath/libdir fixes and macOS deployment target bump
ryanmrichard
committed
42b00fe
Only require Development.Embed/link libpython when BUILD_TESTING

ryanmrichard
and
claude
committed
1a0ab12
deploy_to_pypi: add needs_boost (Boost was never actually installed in the container)

ryanmrichard
and
claude
committed
a6f223c
Re-trigger CI to rebuild wheel with OpenMPI 4.1.6 fix (matches Ubuntu's ambient MPI ABI)
ryanmrichard
committed
bb628c5
Re-trigger CI to rebuild wheel with OpenMPI --enable-mpirun-prefix-by-default fix
ryanmrichard
committed
7568edb
Re-trigger CI to rebuild wheel with OpenMPI --disable-dlopen fix
ryanmrichard
committed
ca6e52f
Republish: pick up build_pypi_dist fix (stop vendoring MPI, require system MPI on Linux)
ryanmrichard
committed
7c0e38f
Republish: fix build_pypi_dist to use exact sonames for auditwheel --exclude (glob patterns don't work on cibuildwheel v2.22.0's pinned auditwheel 6.1.0)
ryanmrichard
committed
e3c2ad7
updates build
ryanmrichard
committed
655cc43
use fork
ryanmrichard
committed
aab970a
fix rtti issue and update tests for new build
ryanmrichard
committed
043bac0
adds python interpreter to pluginplay
ryanmrichard
committed
7801138
adds python build
ryanmrichard
committed
20e7097
move nwxcmake/pybind11 to project
ryanmrichard
committed
44caed2
update nightly
ryanmrichard
committed
b6c7a4f
Migrate CI and dependencies from ryanmrichard to NWChemEx
ryanmrichard
committed
d2e394b
add blank line
ryanmrichard
committed
be4d504

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Migrate CI and dependencies from ryanmrichard to NWChemEx - #388

Migrate CI and dependencies from ryanmrichard to NWChemEx#388
ryanmrichard merged 33 commits into
masterfrom
build_overhaul

Commits on Aug 5, 2026

switched over to new build system

refactor CMake

adds upstream dependencies

code cleanup

add mac files to gitignore

Retarget NWChemEx/ -> ryanmrichard/ for fork testing; adopt test_nwx_cmake_build

Apply pre-commit formatting fixes (end-of-file, clang-format include order)

Fix isort import ordering; link Python::Python into unit_test_pluginplay

Link Python::Python on the library itself, not just the unit test target

Build py_test_pluginplay pybind11 test-helper module

Build pluginplay_examples pybind11 module

Reuse nwx_python_module for py_test_pluginplay/pluginplay_examples

Add TestPyPI publish job to merge.yaml; retarget NWXCMake build dep to fork

Use shared deploy_to_pypi.yaml (fixes macOS-leg publish failure)

Inline deploy_to_pypi (reusable workflows unsupported by PyPI trusted publishing)

deploy_to_pypi: install MPI inside the cibuildwheel manylinux/macOS containers

Retrigger CI: pick up nwxcmake rpath/libdir fixes and macOS deployment target bump

Only require Development.Embed/link libpython when BUILD_TESTING

deploy_to_pypi: add needs_boost (Boost was never actually installed in the container)

Re-trigger CI to rebuild wheel with OpenMPI 4.1.6 fix (matches Ubuntu's ambient MPI ABI)

Re-trigger CI to rebuild wheel with OpenMPI --enable-mpirun-prefix-by-default fix

Re-trigger CI to rebuild wheel with OpenMPI --disable-dlopen fix

Republish: pick up build_pypi_dist fix (stop vendoring MPI, require system MPI on Linux)

Republish: fix build_pypi_dist to use exact sonames for auditwheel --exclude (glob patterns don't work on cibuildwheel v2.22.0's pinned auditwheel 6.1.0)

updates build

use fork

fix rtti issue and update tests for new build

adds python interpreter to pluginplay

adds python build

move nwxcmake/pybind11 to project

update nightly

Migrate CI and dependencies from ryanmrichard to NWChemEx

add blank line