[siesta] 新規パッケージ追加（unsupported） - #190
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SIESTA 5.4.2 from the official GitLab release tarball, built with CMake: pure MPI, ScaLAPACK, DFT-D3/tests/netCDF/libxc/ELSI/flook disabled. config/default is a generic gcc/OpenMPI build; config/intel matches the toolchain verified on ISSP ohtaka (ifort classic behind OpenMPI wrappers + MKL), where DFTD3/unit tests must stay off because their test-drive dependency does not compile with ifort classic. runtest.sh runs the bundled H2O example. Marked UNSUPPORTED in README/README_ja: not in the CI matrix and not officially supported by the MateriApps team. Verified end-to-end on macOS (Homebrew gcc-15/open-mpi/scalapack): install, link, runtest all pass; the H2O total energy (-466.104493 eV) matches the value obtained with the Intel toolchain on ohtaka. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
- test.sh now asserts the H2O total energy against the reference -466.104493 eV within 1e-3 (the value reproduced identically by gcc/OpenBLAS on macOS and ifort/MKL on ohtaka); verified to pass on a fresh rebuild (serial fallback, MPIEXEC="") and to fail on a perturbed value - preprocess.sh prints a hint when SCALAPACK_LIBRARIES is unset and documents that both cmake branches must stay in sync - READMEs note that offline build hosts are unsupported (configure fetches internal libraries); download.sh notes the URL pattern must be re-verified on version bumps Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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AI review cycle (Codex + Antigravity) 結果Phase 1 (Codex): must_fix 0 / should_fix 1 / optional 2 → 全て追加コミットで対応:
Phase 2 (Antigravity):
最終検証: 修正後の test.sh でクリーン再ビルド → シリアルフォールバック（ → 両フェーズ収束。 |
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概要
SIESTA 5.4.2 のインストールパッケージを
apps/siestaとして追加します。unsupported 扱いです: README（en/ja）冒頭に「MateriApps チームの公式サポート対象外・CI 対象外」と明記し、CI マトリクスには追加していません。構成
標準のパッケージ契約に準拠（version.sh / download.sh / setup.sh / install.sh / link.sh / runtest.sh / config / test / README）。
releases/<ver>/downloads/siesta-<ver>.tar.gzを使用（opaque な package_files ID 不要）SCALAPACK_LIBRARIES未指定時は CMake の自動検出に委ねるinstall.sh実行時にネットワークが必要。pkg-config も必須（README 記載）Total =とEnd of runを確認検証（macOS, Homebrew gcc-15 + open-mpi + scalapack で実施）
install.sh→link.sh→runtest.shをエンドツーエンドで実行し Test Passed（82 バイナリ、TBtrans/ユーティリティ含む）Total = -466.104493eV が、ISSP ohtaka の Intel ツールチェーンで独立にビルド・検証した値と完全一致sh -n通過🤖 Generated with Claude Code