Sebastian Ehlert

Build fails for MSYS2 MinGW toolchain

2

**Describe the bug** While trying to apply the MinGW64 toolchain from [MSYS2](https://msys2.org) to a few projects I noticed DFTB+ does not work correctly in the MSYS2 bash shell. **To Reproduce**...

Build fails with GCC 10

3

**Build error** ``` [ 2%] Building CXX object CMakeFiles/outcome_hl--comparison.dir/test/tests/comparison.cpp.o In file included from /home/conda/staged-recipes/build_artifacts/outcome-cpp_1657104035881/work/test/tests/../../include/outcome/config.hpp:35, from /home/conda/staged-recipes/build_artifacts/outcome-cpp_1657104035881/work/test/tests/../../include/outcome/coroutine_support.hpp:28, from /home/conda/staged-recipes/build_artifacts/outcome-cpp_1657104035881/work/test/tests/../../include/outcome.hpp:26, from /home/conda/staged-recipes/build_artifacts/outcome-cpp_1657104035881/work/test/tests/comparison.cpp:29: /home/conda/staged-recipes/build_artifacts/outcome-cpp_1657104035881/work/test/tests/../../include/outcome/basic_outcome.hpp: In instantiation of 'constexpr bool outcome_v2::operator==(const outcome_v2::basic_result&, const outcome_v2::basic_outcome&)...

Build fails with MSVC

1

Trying to build outcome on Windows with MSVC results in error C2259 *cannot instantiate abstract class*. **Build error** ``` FAILED: CMakeFiles/outcome_hl--experimental-core-result-status.dir/test/tests/experimental-core-result-status.cpp.obj C:\PROGRA~2\MICROS~1\2019\ENTERP~1\VC\Tools\MSVC\1416~1.270\bin\HostX64\x64\cl.exe /nologo /TP -D_CRT_NONSTDC_NO_WARNINGS -I%SRC_DIR%\include -I%SRC_DIR%\quickcpplib\_install\include /DWIN32 /D_WINDOWS /W3...

Build fails with ninja generator

1

Trying to configure outcome with `cmake -B _build -G Ninja -DCMAKE_BUILD_TYPE=Release` fails with ``` CMake Warning at _build/quickcpplib/repo/cmakelib/QuickCppLibUtils.cmake:84 (message): WARNING: .clang-tidy file found for project outcome, yet clang-tidy not on...

With the final release I'm going to orchestrate coming up ([6.6.0](https://github.com/grimme-lab/xtb/milestone/10)) it is time to discuss the future of the `xtb` project. This project will of course continue to be...

**Is your feature request related to a problem? Please describe.** Currently, we provide only shell-resolved and atom-resolved partial charges, we could also compute orbital-resolved partial charges **Describe the solution you'd...

Integrate tblite library for evaluating xTB Hamiltonians

1

- [x] enable optional build with [tblite](https://tblite.readthedocs.io) - [x] support as feature in meson (default: auto-detect) - [x] support as option CMake (default: off?) - [x] provide calculator implementation -...

The D4 energy is currently collected from a selfconsistent, pairwise and a non-selfconsistent, ATM contribution. The selfconsistent part is included in the electronic energy, while the dispersion energy shows both...

API object to manipulate solvation model

5

**Is your feature request related to a problem? Please describe.** Currently the C-API to add and remove a solvation model is rather limited. With the new ALPB model and parameters...

**Is your feature request related to a problem? Please describe.** Currently, we support CMake and meson as build system, which work nicely for our purpose, however even meson has a...