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Enable Build with GCC #58

Merged
merged 2 commits into from
Jan 9, 2020
Merged

Enable Build with GCC #58

merged 2 commits into from
Jan 9, 2020

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awvwgk
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@awvwgk awvwgk commented Nov 25, 2019 •
edited

hopefully fixes #11
also fixes #12 when we are running the CI on OSX!
Build Status

  • remove all offending statements such that it compiles with GCC
  • check dependencies to allow linking a binary with GCC
  • make sure no Intel extensions are used in the code... this gonna be hard :)
    • mostly effects by -r8 flag (GCC equivalent?)
  • make openmp usage compatible with GCC restrictions
    • GCC version >= 8 works
  • figure out what is wrong with deferred-length characters and GCC
  • get the testsuite running with GCC (for Travis-CI and GH actions)
    • basic GH actions CI 馃帀
    • WSC generation is failing (0D always, 3D erratically)
    • xTB Hamiltonians fail erratically
    • atomlist class is somewhat problematic (derived type IO to internal unit)
  • have a working binary

This is work in progress and not my highest priority. If you think you can help out here, feel free to open a PR on this PR :)

@awvwgk awvwgk added help wanted Extra attention is needed build Build system related issues (OS, compilers, meson) labels Nov 25, 2019
@awvwgk awvwgk added this to the v6.3.0 milestone Nov 25, 2019
@awvwgk awvwgk assigned awvwgk and unassigned awvwgk Nov 25, 2019
@awvwgk awvwgk force-pushed the gfortran-patch branch 7 times, most recently from d6d070d to 4edefee Compare November 28, 2019 20:54
@awvwgk awvwgk mentioned this pull request Nov 30, 2019
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enable build with GCC
3507915 
- remove (unused) gfn_parameter class, since it freaks gfortran out
- remove calls to rename since they break either gfortran or ifort
- build is successful (compiling+linking), binary does not run yet
- unallocated deferred-length characters don't have zero length
- some logic issues fixes by Intel but not GCC
- emulate Intel -r8 flag for GCC, fixes most tests
- adjust testsuite to work run in chunks
- add GH actions CI
- remove definition of gfn_parameter
- add WITH_MKL preprocessor
@awvwgk awvwgk force-pushed the gfortran-patch branch 4 times, most recently from a770673 to d49bc0c Compare January 9, 2020 10:12
@awvwgk awvwgk force-pushed the gfortran-patch branch 2 times, most recently from 269811f to e59e30a Compare January 9, 2020 11:30
@awvwgk awvwgk merged commit 144e0c1 into grimme-lab:master Jan 9, 2020
@awvwgk awvwgk deleted the gfortran-patch branch January 9, 2020 11:31
@awvwgk awvwgk removed the help wanted Extra attention is needed label Jan 9, 2020
@awvwgk awvwgk mentioned this pull request Jan 9, 2020
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@awvwgk awvwgk mentioned this pull request Mar 6, 2020
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Compiling xtb on OSX Compiling xtb with GCC?
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@awvwgk @aslozada @dplacencia