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Add MDI Engine Functionality #52
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #52 +/- ##
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+ Coverage 66.76% 67.93% +1.16%
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Files 332 336 +4
Lines 74071 77025 +2954
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+ Hits 49456 52326 +2870
- Misses 24615 24699 +84 ☔ View full report in Codecov by Sentry. |
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MDI functionality has been tested in a separate MDI Mechanic repo [https://github.com/openmopac/MDI_MOPAC_test]. Basic functionality of MOPAC as an MDI engine and plugin has been verified. There may be some issues with plugins if multiple copies of the MDI library are in use and the plugin has loaded a different copy of the library than the calling program, but these issues are not completely understood yet. MOPAC's build options for MDI support may be updated in the future if more control is needed over which copy of the MDI library is in the library's RPATH. |
This is an in-progress PR to enable MOPAC to function as an MDI engine. Currently, this build allows MOPAC to link against the MDI Library and call the
MDI_Init()
initialization function if MOPAC was launched with a-mdi
command-line option. Basic MDI functionality will require the following:EXIT
command.>COORDS
,>CELL
,<ENERGY
, and<FORCES
.MDI_Plugin_init_mopac()
function that is callable from the MOPAC shared library.Status