mctc-lib
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grimme-lab
Modular computation tool chain library
The error message is slightly malformatted for empty files. Example: ```` Error: coordinates not present, cannot work without coordinates --> coord:0 | 0 | |^ unexpected end of input |...
The JSON frontend for TOML Fortran (https://github.com/toml-f/jonquil/) allows for easier reporting of errors in a similar style as used my other mctc-lib IO implementations. Also, it natively supports inclusion with...
mctc-lib cc30341ec6a6c319489c4b4b5f7f2178db7a142d compiled by GCC 10.2.1 on Debian bullseye. Prepare the following POSCAR: ``` POSCAR 3.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 S 1 direct 0.0 0.0...
OpenMP effectiveness can be configured by https://github.com/grimme-lab/mctc-lib/blob/cc30341ec6a6c319489c4b4b5f7f2178db7a142d/meson_options.txt#L15-L21 or https://github.com/grimme-lab/mctc-lib/blob/cc30341ec6a6c319489c4b4b5f7f2178db7a142d/config/CMakeLists.txt#L17. (the default values differ) OpenMP flags, however, are not added even if the variable is set to true. CMake requires something...
Currently only the V2K connection table format is supported for writing molfiles or SDFs, which will fail for 1000+ atoms or bonds due to the limited width of the fields....
Seems like the mol/sdf produced by the writer in V3K format is not completely correct. The OpenFF parser has problems with recognizing the produced output.
Inputs like QCSchema or SDF provide the user with the possibility to associate arbitrary data with their geometry input, when round-tripping structures this information should be preserved.
Currently reading an input file requires providing a formatted unit. However, non of the readers does directly read from the unit, rather they fetch a new line, tokenize and parse...
Allows to handle trajectory input. - implement new end-of-file error type in `mctc_stat` enumerator - every input type can return an end-of-file error before a geometry record is expected -...
mctc-lib 0.4.1 fails to compile on Fedora rawhide, using GCC 15.0.1. The error is ``` gfortran -Itest/tester.p -Itest -I../test -Ilibmctc-lib.so.0.4.1.p -I/usr/lib64/gfortran/modules -fdiagnostics-color=always -D_FILE_OFFSET_BITS=64 -Wall -ffree-line-length-none -fbacktrace - O2 -flto=auto -ffat-lto-objects...
