Port the symmetry programs from Fortran to C++ (drop the Fortran toolchain)
还没有人认领这个 Issue。
评估
- 难度
- 5/5
- 预计耗时
- 一周以上
- 新手友好度
- 35/100
- Issue 类型
- 重构
- 描述清晰度
- 描述清楚
- 活跃度
- 活跃
- 技术栈
- cmake, cpp, fortran
- 领域
- backend, build-system
调研方向
Start by reading the 17 files under src/apps/symmetry and identify the program entry points and callers described in the issue. Translate the routines into C++ under src/tdat, preserving algorithms, tolerances and output conventions, then compare results against the Fortran programs using the listed molecule, MO diagram and space group cases. Done means outputs agree within tolerance, callers use the library, and the Fortran sources and toolchain references are removed.
由索引模型根据 Issue 内容生成。
描述
src/apps/symmetry is the only Fortran left in ECCE: 17 files, about 7,100 lines (autosym from NWChem, the symmetry-operation and molecule generators symops, genmol, genmollat, gensym, dosymops, cleansym, the space-group tables spgen.f90 and spnames.f90). They build separate programs that the Builder, the calculation editor, the MO diagram and the reaction tools call through temporary files.
Why port
- No Fortran compiler in any build. macOS links libgfortran and libquadmath statically, and the Windows client needs a Fortran-capable MinGW toolchain; this is the last awkward toolchain dependency for the native clients.
- In-process calls instead of a program start and temporary files per call (the MO diagram calls symmetry often).
- One language to debug; the symmetry traps found in the MO work (#132) sit in this code.
Method
- Translate function by function into C++ under
src/tdat(no wx), no redesign: same algorithms, tolerances and output conventions. - Differential test against the existing Fortran programs, kept as the reference during the port: every test and teaching molecule, the MO diagram goldens, and all 230 space groups in several settings. Point group, operations and symmetrized coordinates must agree within tolerance.
- Switch callers to the library; delete the Fortran and the Fortran toolchain (CMake, packaging, CI images) only after the outputs agree.
Outside libraries (spglib, libmsym) are not used: their tolerance behaviour differs from autosym's, which the MO diagram and the Builder's symmetrize depend on.
When: after the 9.3 queue, or earlier if a Windows or macOS client build is blocked by gfortran.
- 主要语言
- C
- 星标
- 10
- 派生
- 8
- 平均合并
- 21 分钟
- 30 天内合并 PR
- 1
环境准备
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从这里开始
- 先读完整个 Issue，再读项目的贡献指南。
- 在 Issue 下留言说明你要接手 —— 这能避免两个人做同样的事。
- Fork 仓库，在一个分支上完成修改。
- 提交 Pull Request，并在描述里引用这个 Issue 编号。
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