castep: Update/overhaul the recipe and patches by pjpbyrne · Pull Request #3949 · spack/spack-packages

pjpbyrne · 2026-03-23T06:33:02Z

Adds a full CMake build for CASTEP versions 23-26(latest), as well as correct dependencies. ~~Removes support for old makefile-based builds(<23).~~

Build-time and installation tests have been added as well as a small post-installation test that can be run at a later time.
Patches have been added to fix the python script installations to use the correct directories.

Adds myself as maintainer.

This has been extensively tested with the gcc, intel, oneapi and llvm toolchains, and with several blas, lapack, fftw-api and mpi providers.

I have also tested this on a cray machine with gcc and libsci.

wdconinc · 2026-04-12T22:46:53Z

In spack we don't remove versions without going through a deprecation phase first (typically one release must include the deprecated version before it can be removed). That means that you will likely have to support both Makefile and CMake for some time.

There are some conflicts in this PR.

heatherkellyucl · 2026-05-26T11:36:19Z

@pjpbyrne CASTEP 23 and 24 need a libxc cmake patch to be able to build with +libxc. I've got the two of them at https://github.com/UCL-ARC/hpc-spack/tree/0.23/repos/ucl/packages/castep which is a backport of this PR for Spack 0.23, but there shouldn't be any difference in the patching part.

(CASTEP 23.1, 24.1, 25.12 and 26.11 successfully build on Young with this in our newest stack that is being built, but I still have to test the running).

pjpbyrne · 2026-06-11T05:34:04Z

This has now been updated to support the old makefile build system for @:22, and cmake for @23:.

The additional patches from @heatherkellyucl have also been incorporated.

Copilot

Pull request overview

This PR modernizes the Spack castep package to support CASTEP 23–26 via a CMake-based build, refreshes dependencies/variants, and adds install-time and post-install test coverage. It also introduces multiple upstream patches to correct Python utility installation behavior and related issues.

Changes:

Add new CASTEP versions (23.x–26.x), new variants, updated dependency rules, and a CMake builder implementation (with generator selection).
Add install-time and post-install tests (version smoke test + cached Si2 test inputs + wrapper checks).
Add multiple patch files for Python utilities and libxc install behavior.

Reviewed changes

Copilot reviewed 10 out of 10 changed files in this pull request and generated 10 comments.

Show a summary per file

File	Description
repos/spack_repo/builtin/packages/castep/package.py	Overhauls version/build-system selection, dependencies, variants, CMake args, and adds tests/patch application logic.
repos/spack_repo/builtin/packages/castep/Replace_pipes_with_shex_in_testcode.patch	Patch to replace deprecated `pipes.quote` usage with `shlex.quote` and use `communicate()` to avoid subprocess deadlocks.
repos/spack_repo/builtin/packages/castep/Fixed-arguments-not-being-passed-to-python-scripts.patch	Patch to forward CLI arguments through a Python wrapper shell script.
repos/spack_repo/builtin/packages/castep/Fix-castepconv-strings-with-invalid-escape-character.patch	Patch to fix invalid escape sequences in regex strings by using raw strings.
repos/spack_repo/builtin/packages/castep/Fix_pythonpath_modification.patch	Patch to avoid modifying `PYTHONPATH` during install (currently not applied by package.py).
repos/spack_repo/builtin/packages/castep/Fix_python_install_25.patch	Patch to adjust Python utility installation for CASTEP 25.x.
repos/spack_repo/builtin/packages/castep/Fix_python_install_24.patch	Patch to switch Python utility installs to `pip install --prefix ...` for CASTEP 24.x.
repos/spack_repo/builtin/packages/castep/Fix_python_install_23.patch	Patch to switch Python utility installs to `pip install --prefix ...` for CASTEP 23.x.
repos/spack_repo/builtin/packages/castep/castep_cmake_libxc523.patch	Patch to install libxc `.mod` files from CASTEP’s `mod/` directory for 24.x.
repos/spack_repo/builtin/packages/castep/castep_cmake_libxc522.patch	Patch to install libxc `.mod` files from CASTEP’s `mod/` directory for 23.x.

Comments suppressed due to low confidence (1)

repos/spack_repo/builtin/packages/castep/package.py:84

openmp variant is declared twice in the CMake build block, which will raise a duplicate-variant error when Spack loads the package. Remove the duplicate declaration (keep just one openmp variant).

        variant("openmp", description="Use OpenMP threading", default=True)
        variant("grimmed3", default=True, description="Use Grimme D3 functionals")
        variant("grimmed4", default=True, description="Use Grimme D4 functionals")
        variant("dlmg", default=True, description="Use DLMG Functionality functionals")
        variant("openmp", default=True, description="Use OpenMP threading")

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bernhardkaindl · 2026-07-12T13:20:22Z

@pjpbyrne, I've triggered a re-review before I saw that (some) review comments were false positives.

I hope that the re-review takes your comments into account - if not please close them like you did before.

Copilot

Pull request overview

Copilot reviewed 8 out of 8 changed files in this pull request and generated 8 comments.

bernhardkaindl · 2026-07-12T13:30:29Z

    depends_on("c", type="build")
    depends_on("fortran", type="build")
-
-    depends_on("gcc@9:", when="@25:", type="build")
-    depends_on("gcc@4.9:", when="@21.11:", type="build")
-    extends("python@:3.11", type=("build", "run"))
+    depends_on("awk@3:", type="build")
+    extends("python", type=("build", "run"))


Note to self / @bernhardkaindl:
TODO: We have to teach the rewiew skill that there are provides("awk") and so packages can depend on it.

The skill to update is likely: .github/skills/pr-review.md - I'd be ok to update the skill in this package if this fixes the false positive, otherwise add this to a list of notes to do work on for the review skill.

Left as is, as this seems to be fine?

pjpbyrne · 2026-07-12T21:49:27Z

I have had to move some of the routines around as after moving back to having two builders, the run_after("install") tests were not getting run. I have tested this now with gcc for all the major versions with --test=root and also with the post-install tests(spack test run castep).

Added dependency on mpi fortran for openmpi and mpich Added requirement for mkl as blas when it is used for fft Added blas/fft name conversions to link correct Fixed makefile build for castep versions 21:

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

… and not the package when using multiple builders. Removed trailing whitespace.

bernhardkaindl · 2026-07-13T11:40:31Z

Reading the commit headlines, it looks like a lot of progress, and warrants a re-review by Copilot.

On the depends_on("awk"): Ack, I just left this open for now as a reminder, can be closed and I'll resolve this comment myself too before it can be merged.

I hope that Copilot review does not re-report false positives like awk again, if it does, please set such false positives to resolved (best with a short comment).

Copilot

Pull request overview

Copilot reviewed 8 out of 8 changed files in this pull request and generated 7 comments.

bernhardkaindl · 2026-07-13T13:00:54Z

@pjpbyrne, see these specific Copilot review comments only as pure remarks, you can close them if you don't want to invest into them.

When it all looks ready for finaly review and CI, ping me using @bernhardkaindl.

pjpbyrne · 2026-07-13T16:53:40Z

I think that these already have all their requirements supplied. I will at some point in the future check that these actually work with build isolation but this also needs fixed in other versions, so I will leave that task for the future.

I think that otherwise this PR is ready for review and CI @bernhardkaindl.

Thanks!

bernhardkaindl · 2026-07-13T17:52:50Z

@pjpbyrne, I think this means you say this PR is ready for CI and final approval?

If further changes and reviews are needed, I ask people to add a comment about it.

Otherwise, I'd plan to approve running CI workflows and all GitLab CI pipelines later when the currently running GitLab CI pipelines have concluded their work to put the CI for this PR into the CI queue.

pjpbyrne · 2026-07-13T18:30:10Z

@pjpbyrne, I think this means you say this PR is ready for CI and final approval?

If further changes and reviews are needed, I ask people to add a comment about it.

Otherwise, I'd plan to approve running CI workflows and all GitLab CI pipelines later when the currently running GitLab CI pipelines have concluded their work to put the CI for this PR into the CI queue.

@bernhardkaindl Yep, this is ready to go.

I will have a look about doing the air-gapped builds in a future PR if that is ok.

bernhardkaindl · 2026-07-14T08:12:57Z

@pjpbyrne, now, besides 3 empty lines / extra space removal (run ruff format <file>), this newer syntax is rejected by the prechecks:

See the Details links in the hamburger menues of the failed checks for details:
https://github.com/spack/spack-packages/actions/runs/29210375706/job/86965971355?pr=3949

    if m := re.search(energy_re, line):

pjpbyrne · 2026-07-14T13:11:29Z

Thanks @bernhardkaindl - I think those are fixed now.

pjpbyrne force-pushed the castep_spack branch 3 times, most recently from 3f4a28f to 39b0b17 Compare March 23, 2026 06:42

wdconinc self-assigned this Apr 12, 2026

heatherkellyucl added a commit to UCL-ARC/hpc-spack that referenced this pull request May 18, 2026

Added CASTEP recipe from spack/spack-packages#3949

c1d4bff

heatherkellyucl added a commit to UCL-ARC/hpc-spack that referenced this pull request May 18, 2026

Added CASTEP recipe from spack/spack-packages#3949

dfc7618

pjpbyrne force-pushed the castep_spack branch from 39b0b17 to 4131bdd Compare June 11, 2026 05:22

bernhardkaindl requested a review from Copilot July 11, 2026 18:39

Copilot started reviewing on behalf of bernhardkaindl July 11, 2026 18:39 View session

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spackbot-triage Bot added the maintainers Modifications to a package's `maintainers()` directive label Jul 11, 2026

bernhardkaindl changed the title ~~Update/overhaul CASTEP package~~ castep: Update/overhaul the recipe and patches Jul 12, 2026

bernhardkaindl requested a review from Copilot July 12, 2026 13:17

Copilot started reviewing on behalf of bernhardkaindl July 12, 2026 13:18 View session

Copilot AI reviewed Jul 12, 2026

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bernhardkaindl assigned bernhardkaindl and pjpbyrne Jul 12, 2026

bernhardkaindl added the bug Something isn't working label Jul 12, 2026

bernhardkaindl removed the bug Something isn't working label Jul 12, 2026

pjpbyrne and others added 13 commits July 12, 2026 22:50

Add fix for python scripts install location in castep 25

42cf879

Added dependency on mpi fortran for openmpi and mpich Added requirement for mkl as blas when it is used for fft Added blas/fft name conversions to link correct Fixed makefile build for castep versions 21:

Added libxc cmake patches from @heatherkellyucl

c717158

Fixed typos in castep package

834b119

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

Removed redundant sanity_check_is_file

82a1cb5

Added explicity policy to requires statements.

f91b25d

Use exact castep path in postinstall test

f4114c5

Fixed quoting of arguments in patch for python script wrapper

3277074

Removed extraneous patches

01d2aee

Removed repeated openmp variant definition

775167f

Fixed tests to actually run - they need to be embedded in the builder…

5dc5297

… and not the package when using multiple builders. Removed trailing whitespace.

Removed duplicate gcc version specification in makefile block

07e5bbd

Escape version number in executable check

6f1add0

Fix typo in variant and made test description more clear

6203336

pjpbyrne force-pushed the castep_spack branch from a8a8680 to 6203336 Compare July 12, 2026 21:50

bernhardkaindl requested a review from Copilot July 13, 2026 11:40

Copilot started reviewing on behalf of bernhardkaindl July 13, 2026 11:41 View session

Copilot AI reviewed Jul 13, 2026

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pjpbyrne added 2 commits July 14, 2026 14:03

Removed walrus operator

91af9e0

Formatted with ruff

490b789

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