wesbarnett / dcdfort Goto Github PK
View Code? Open in Web Editor NEWModern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
License: GNU General Public License v2.0
Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS
License: GNU General Public License v2.0
Specifically tests needed for functions using dcd-style box.
On my system the reader gets around 100-150 MiB/sec reading in. If I switch the dimensions for xyz array it goes up to 3500 MiB/sec. Worth implementing.
Only issue might be the getters now could be slower, but they copy information from RAM to RAM instead of hard disk to RAM like the dcdreader.
Smaller test files are needed. Consolidate tests to one dcd file and one ndx file.
Use sphinx or doxygen for documenation. Possibly use breathe.
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