qmd-progress
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lanl
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
Signed-off-by: Nicolas Bock --- This change is [](https://reviewable.io/reviews/lanl/qmd-progress/194)
I currently try to build a conda package using gfortran, but I get the following error message: https://github.com/conda-forge/staged-recipes/pull/10428 ``` [ 45%] Building Fortran object src/CMakeFiles/progress.dir/prg_timer_mod.F90.o /home/conda/staged-recipes/build_artifacts/qmd-progress_1576208097550/work/src/prg_timer_mod.F90:336:132: write(*,10) ptimer(i)%tname, ptimer(i)%tcount, ptimer(i)%tsum/float(ptimer(i)%tcount),...
The project should have a code formatting spec that specifies the preferred coding style. Eventually we should enforce the spec in CI, but this step will be part of a...
When using pkgconfig to configure progress with bml there is a "clash" with the compiler wrappers used in the machine environment. It seems that pkgconfig is not able to identify...
The energies of the `gpmd` example are completely different than they used to be. This might be indicative of a regression in the bml.
pdb files are not parsed correctly if there are two columns indicating the atom symbol. prg_system_parser in prg_system_mod needs revision.
At the moment of configuring cmake says lapack is not found (for both GNU, MKL). However by commenting the following lines in the Cmake.txt #if(NOT (LAPACK_LIBRARIES OR LAPACK_FOUND)) # include(FindLAPACK)...