Ty Balduf
Ty Balduf
* Exports must be explictly declared for the MSVC compiler. This commit adds DLLEXPORT attributes to the subroutines needed for the api and app to compile Signed-off-by: Ty
**Describe the bug** On Mac (I don't think its version specific, but I have at least seen it on 11.6), when I try to build using the ifort_2022 Fortran compiler...
Currently `parameters.toml` is really only usable from the Python API. While ATM and MBD parameters are listed here for a number of functionals, only the ATM ones are available in...
**Is your feature request related to a problem? Please describe.** In the [C-API](https://dftd4.readthedocs.io/en/latest/reference/c.html#c.dftd4_get_dispersion) `dftd4_get_dispersion` takes two optional parameters, `gradient` and `sigma`. While passing `sigma` also requires passing `gradient`, its not...
**Describe the solution you'd like** It would be useful if the Hessian could also be returned in C-API. While the Hessian is currently only computed numerically, its still much more...
**Describe the bug** Running xtb from [this commit](https://github.com/grimme-lab/xtb/commit/3915ff0f3b7e5cf7e7bbdf81eb3b655e2bdab599) (v6.5.1 + a commit to allow compiling with Visual Studio) on Windows or Mac, GFN0 seems to sporadically segfault just before printing...
### Discussed in https://github.com/dftd4/dftd4/discussions/206 Originally posted by **PeterBlaha** June 9, 2023 Dear developers, I guess I found a problem in the subroutine vasp.f90, or, more specifically in subroutine parse_line, when...
Reiterating the point from this popular [old issue](https://github.com/overleaf/web/issues/631) prior to the monorepo migration, it would great to be able to copy files and folders directly within Overleafs web interface.
* Use `fc_id` throughout meson.build, rather than repeatedly calling `fc.get_id()`. * Wherever we previously branched for `"intel"` (ifort compiler), also branch for `"intel-llvm"` (ifx compiler).
**Describe the bug** I get an unhandled python exception if I try to use the `clang-cl` C compiler in a mingw64 shell. ``` The Meson build system Version: 0.62.99 Source...