Add support for large structures to mstore#19
Add support for large structures to mstore#19lukaswittmann merged 26 commits intogrimme-lab:mainfrom
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Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
This reverts commit 20911e4.
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
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cmake build and ubuntu gcc builds are fixed, the windows build seems to have issues in test-drive, Ill look into this |
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
…d versions Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
This reverts commit 3eafae4.
This reverts commit 0b7cc59.
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Windows build working. ubuntu-latest fails due to a segfault in |
jonquil gets only pulled in as a dependency of mctc-lib. We could globally disable JSON in the build here or disable it through the setup command (meson: |
…ures Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
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Pull request overview
This PR adds support for large molecular structures (up to ~1000 atoms) from the LNCI16 and HS13L datasets to the mstore library for testing timings and robustness with larger calculations. The PR also includes CI/CD improvements and compiler support enhancements.
Key Changes:
- Added two new structure collections: amylose and polyalanine chains with various sizes
- Added Fr_to_Lr structure to the f-block collection (17 atoms from elements Fr to Lr)
- Updated CI workflows to use Intel ifx compiler and improved GCC fallback handling
- Added intel-llvm compiler support in meson build configuration
Reviewed changes
Copilot reviewed 6 out of 8 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| src/mstore/meson.build | Added amylose.f90 and polyalanine.f90 source files to meson build |
| src/mstore/CMakeLists.txt | Added large.f90 to CMake build (inconsistent with meson.build) |
| src/mstore.f90 | Imported new modules and registered ALYLOSE and POLYALANINE collections |
| src/mstore/f_block.f90 | Added Fr_to_Lr structure with coordinates for elements 87-103 |
| config/meson.build | Added compiler flags support for intel-llvm (ifx) compiler |
| .github/workflows/build.yml | Updated Intel compiler from ifort to ifx, improved GCC fallback logic, and updated action versions |
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Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
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I added two new collections: Curled amylose chains and linear polyalanine chains; this allows for a much more systematic testing of timings. |
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Instead of the retiered |
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
| sudo apt-get install intel-oneapi-compiler-fortran | ||
| source /opt/intel/oneapi/setvars.sh | ||
| printenv >> $GITHUB_ENV | ||
| sudo apt-get install -y intel-oneapi-compiler-fortran |
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You can use the setup-fortran action to take care of all the compiler setup (see here)
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| - name: Install meson/cmake | ||
| run: pip3 install meson==0.56.2 ninja cmake | ||
| run: pip3 install meson==1.4.1 ninja cmake |
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If it doesn't break we can also update to the current meson version (about 1.8.x)
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Signed-off-by: lukaswittmann <mail@lukaswittmann.com>
Added larger structures (up to around 1000 atoms, taken from the LNCI16 and HS13L) for testing timings and robustness with larger calculations.
I tested larger structures and figured it might be helpful to add this to mstore.