Ondřej Čertík

Optionally it would be nice to link against the [libxc](http://octopus-code.org/wiki/Libxc) library to allow to use such functionals.

If Lapack is installed in a custom location, the only way to compile `dftatom` is via this hack: ``` $ CC=gcc CXX=g++ FC=gfortran cmake -DWITH_C_INTERFACE=yes -DWITH_LAPACK=yes . -DCMAKE_SHARED_LINKER_FLAGS="-L$HASHSTACK/lib -Wl,-rpath,$HASHSTACK/lib" -DCMAKE_EXE_LINKER_FLAGS="-L$HASHSTACK/lib...

``` ondrej@kittiwake:~/repos/dftatom(master)$ cmake -DWITH_LAPACK=yes . -- The C compiler identification is GNU -- The CXX compiler identification is GNU -- Check for working C compiler: /usr/bin/gcc -- Check for working...

We should also make the following change: ``` diff diff --git a/src/dft.f90 b/src/dft.f90 index 94db0ee..58a51c6 100644 --- a/src/dft.f90 +++ b/src/dft.f90 @@ -36,7 +36,7 @@ subroutine V2rho(d) ! Calculates rho from...

Make the following change: ``` diff diff --git a/src/dft.f90 b/src/dft.f90 index 94db0ee..58a51c6 100644 --- a/src/dft.f90 +++ b/src/dft.f90 @@ -36,7 +36,7 @@ subroutine V2rho(d) ! Calculates rho from V by solving...

The slider should show which variable it changes

1

Currently it's a bit confusing, as it is not clear which slider changes what.

Show full stacktrace on exception

1

Currently exceptions seem to get swallowed. They should get printed out, so that things can be debugged.

Fixes #3.

What I have found is that the notebooks break in a year or two, since I might have different versions of Python packages installed, the upstream data becomes unavailable, or...

The playground does not work

10

First it took about 30s to show the result, then I clicked on Run again and got: This is not a good first look of Fortran newcomers who just want...