Features planned and potential releases:
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Python integration:
- Create package vacuumms with subpackages for utils, applications, and libraries?
- Could just wrap shell commands with python functions and capture their output.
- Need examples, of course.
-
HDF5 file support:
- The existing formats are simple lists and tab-separated values, which could be easily represented in HDF5
- Could be as simple as writing a translator for each of the file types used
- Might best be handled by presenting as python interface
-
Limits:
- Use of limits.h more broadly; there's no reason to be arbitrarily limiting size of data structures based on sizes that were considered 'reasonable' ten years ago.
- Replace static
- Need careful reworking of original int types to long. Maybe even declare a vacuumms_types.h?
- Replace the hard-coded types used for storing configurations and Energy arrays with C++ Template classes
-
Configurable include files, where sizes can be specified at configure time.
- vacuumms.h header that includes version numbers, etc. and which is updated when cutting a release.
-
Generalize to pluggable force field models.
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Tests:
- Add tests for verifying integrity of builds. CTest?
(24 Mar 2024)
- Runtime library and API
- Beginning with VACUUMMS/1.2.0, and now with additional header files, the include path <vacuumms/*> can be considered a user-facing API to the new VACUUMMS C++ runtime library, libvacuumms_cpp.so. The variational module already makes use of this API for it's user-facing, user-buildable examples.
- Some existing VACUUMMS code will be factored to this and/or a new C runtime library, eventually replacing the vestigially named libftw_general.so, etc.