Support -V/--version command line options.#75
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danielhollas merged 2 commits intomasterfrom Nov 24, 2021
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## master #75 +/- ##
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+ Coverage 69.91% 69.95% +0.03%
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Files 39 39
Lines 5708 5715 +7
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+ Hits 3991 3998 +7
Misses 1717 1717
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danielhollas
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Nov 14, 2021
| real(DP) :: r | ||
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| if (at1 == at2) then | ||
| r = 0 |
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To get rid of compiler warning. (same as below for get_angle
danielhollas
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Nov 14, 2021
| print*,'Compiled at ', COMPILE_DATE | ||
| print*,'Git commit '//GIT_COMMIT | ||
| !$ print*,'Compiled with parallel OpenMP support for PIMD.' | ||
| print '(a)', 'ABIN version '//ABIN_VERSION |
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This was originally in print_logo() in init.F90
danielhollas
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Nov 14, 2021
| remd.o force_bound.o water.o force_cp2k.o sh_integ.o surfacehop.o landau_zener.o\ | ||
| force_mm.o tera_mpi_api.o force_tera.o force_terash.o force_abin.o en_restraint.o analyze_ext_template.o geom_analysis.o analysis.o \ | ||
| minimizer.o mdstep.o forces.o read_cmdline.o init.o | ||
| minimizer.o mdstep.o forces.o cmdline.o init.o |
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Renamed file so its name matched the module name.
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@suchanj Can you take a look (not sure if you got notified when I tagged you for review). |
Apparently, in new compilers this probably/hopefully does not matter, as sqrt will adapt to its input precision. Tested with the following program, compiled with gfortran 7.3.0, 4.8, 5.6 and ifort 18.0.2. program test_sqrt real(8) :: r = 4.0D0 print *, r, sqrt(r), dsqrt(r) print *, sqrt(4.0), sqrt(4.0D0), dsqrt(4.0D0) end program Output: 4.0000000000000000 2.0000000000000000 2.0000000000000000 2.00000000 2.0000000000000000 2.0000000000000000
Plus some minor stuff: - take date/time from preprocessor - print compiler version and options for all compilers. This works with Intel >=2018 and Gfortran >= 4.6. Since Intel 2017 currently cannot compile ABIN with MPI, I think it is fine to say we partly suppport Intel 2018 and up.
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Plus some minor stuff:
take date/time from preprocessor
print compiler version and options for all compilers.
This works with Intel >=2018 and Gfortran >= 4.6 Since Intel 2017 currently cannot compile ABIN with MPI, I think it is fine to say we partly suppport Intel 2018 and up.
change
sqrttodsqrt.Apparently, in new compilers this probably/hopefully does not matter, as
sqrtseems to adapt to its input precision.Tested with the following program, compiled with gfortran 7.3.0, 4.8, 5.6 and ifort 18.0.2.
Output: