James Kermode
James Kermode
Would you be happy to add the following method: ```julia energy(calc::ASE.ASECalculator, at::JuLIP.Atoms) = energy(calc, ASE.ASEAtoms(at)) ``` and the same for forces, stress etc? It would make code which has to...
This is just a reminder to go back and try JuLIP with the augmented Lagrangian implementation of constrained optimisation from https://github.com/cortner/ConstrainedOptim.jl Related to issue #33
Module constants that have documentation in Fortran should have special doc comments added to Python wrappers https://stackoverflow.com/questions/20227051/how-to-document-a-module-constant-in-python
Casting to `type(c_ptr)` is functionally equivalent to using ``transfer()` as we do currently, but the latter is more error prone so we should switch. See notes here: http://www.fortran90.org/src/best-practices.html#v-using-type-c-ptr-pointer
For example, the following doesn't work: ``` fortran recursive & subroutine sub(...) ``` Probably removing all "&" symbols all and joining into long lines before doing any parsing would be...
f90wrap converts intent(out) arrays to intent(in, out). This was a deliberate design decision to allow allocatable and automatic arrays to be used. It’s hard in general to work out what...
Reported by Bob Fischer. OO-style Fortran extension derived types don't work. In this case, I have a Fortran derived type: ``` type :: DebugType ..... end type DebugType ``` Then...
Windows wheel builder is currently failing. Probably need to update version of cibuildwheel used.
Meson build fails of f90wrap fails on macos 14. Also reported in QUIP as https://github.com/libAtoms/QUIP/issues/624 ``` $ pip3 install f90wrap Collecting f90wrap Using cached f90wrap-0.2.13.tar.gz (2.9 MB) Installing build dependencies...