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MolSSI-MDI
/
MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
BSD 3-Clause "New" or "Revised" License
31
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10
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#164
taylor-a-barnes
closed
1 week ago
1
Remove Fortran as a requirement for pip installation
#163
taylor-a-barnes
closed
3 months ago
1
Fix bug when compiling without plugin support
#162
taylor-a-barnes
closed
3 months ago
1
Fix out-of-scope variable in mdi.c
#161
taylor-a-barnes
closed
6 months ago
1
Remove Fortran library copy step
#160
taylor-a-barnes
closed
6 months ago
1
Updates for MDI library based on static code analysis with Coverity Scan
#159
akohlmey
closed
6 months ago
2
Passing pointer to out of scope local variable
#158
akohlmey
closed
5 months ago
2
Remove distutils from CMakeLists.txt
#157
taylor-a-barnes
closed
9 months ago
1
Remove Distutils
#156
taylor-a-barnes
closed
9 months ago
1
Switch to pyproject.toml
#155
taylor-a-barnes
closed
9 months ago
1
Add conda test
#154
taylor-a-barnes
closed
11 months ago
1
Add support for different Fortran module capitalization conventions
#153
taylor-a-barnes
closed
1 year ago
1
Improve function pointer handling in Fortran wrapper
#152
taylor-a-barnes
closed
1 year ago
1
Improve passing of cfunptr into Fortran
#151
taylor-a-barnes
closed
1 year ago
1
Update User Tutorial
#150
taylor-a-barnes
closed
1 year ago
1
Fix bugs on Cray compiler
#149
taylor-a-barnes
closed
1 year ago
1
Update CI to Ubuntu 22.04
#148
taylor-a-barnes
closed
1 year ago
2
Update documentation
#147
taylor-a-barnes
closed
1 year ago
1
Add new test for Python plugins
#146
taylor-a-barnes
closed
1 year ago
1
Add debug compile flag
#145
taylor-a-barnes
closed
1 year ago
1
Add element struct
#144
taylor-a-barnes
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#143
lgtm-com[bot]
opened
1 year ago
1
Add MDI_Open_plugin support to Python wrapper
#142
taylor-a-barnes
closed
1 year ago
6
Add driver plugin functionality to Fortran wrapper
#141
taylor-a-barnes
closed
1 year ago
1
Fix valgrind error
#140
taylor-a-barnes
closed
1 year ago
1
Add mdi_debug function
#139
taylor-a-barnes
closed
1 year ago
5
Fix pointers to plugin options
#138
taylor-a-barnes
closed
1 year ago
1
Fortran
#137
taylor-a-barnes
closed
1 year ago
2
Fix bug in Fortran wrapper
#136
taylor-a-barnes
closed
1 year ago
1
Correct bugs in setting plugin current_code
#135
taylor-a-barnes
closed
1 year ago
1
Have plugins set current_code locally
#134
taylor-a-barnes
closed
1 year ago
1
Create dedicated shared memory structure for plugins
#133
taylor-a-barnes
closed
1 year ago
1
Create dedicated shared memory structure for plugins
#132
taylor-a-barnes
closed
1 year ago
1
Add MDI_Send to plugin tests
#131
taylor-a-barnes
closed
1 year ago
1
Fix memory bug in Fortran wrapper
#130
taylor-a-barnes
closed
1 year ago
1
Fix bug in plugin on_send_command func
#129
taylor-a-barnes
closed
1 year ago
1
Fix bug in Windows test
#128
taylor-a-barnes
closed
2 years ago
1
Add CI workflow dispatch event
#127
taylor-a-barnes
closed
2 years ago
1
add function to convert element name to atomic number
#126
janash
closed
2 years ago
2
Do cross-version control of data length for <NAME command
#125
taylor-a-barnes
opened
2 years ago
0
Add MDI_Plugin_open function
#124
taylor-a-barnes
closed
2 years ago
1
Increase MDI_COMMAND_LENGTH
#123
taylor-a-barnes
closed
2 years ago
1
Fix bug in MDI_Get_communicator
#122
taylor-a-barnes
closed
2 years ago
1
Add MDI_Get_communicator() and MDI_Get_method()
#121
taylor-a-barnes
closed
2 years ago
1
Fix bug in plugin queries
#120
taylor-a-barnes
closed
2 years ago
1
Change Python wrapper to use RTLD_GLOBAL
#119
taylor-a-barnes
closed
2 years ago
1
Fix bug for plugins sending commands
#118
taylor-a-barnes
closed
2 years ago
1
adds GA and GTM tracking containers to the header.html template
#117
SinaMostafanejad
closed
2 years ago
1
Implement Python support for plugin drivers
#116
taylor-a-barnes
closed
2 years ago
1
Only use MPI4Py when the calling script uses MPI4Py
#115
taylor-a-barnes
closed
2 years ago
1
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