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Issues list

Improve OpenMM Modeller support for special residues
#155 opened Nov 10, 2021 by RagnarB83
3 of 4 tasks
2
Write Multiwfn interface enhancement New feature or request
#63 opened Oct 8, 2021 by RagnarB83
4 of 8 tasks
Add testsuite needs-work Code needs improvement and testing
#65 opened Oct 8, 2021 by RagnarB83
1
Add more examples needs-work Code needs improvement and testing
#66 opened Oct 8, 2021 by RagnarB83
Benchmarking extensions enhancement New feature or request needs-work Code needs improvement and testing
#69 opened Oct 8, 2021 by RagnarB83
Clean up error handling: exceptions, assertions etc.
#76 opened Oct 11, 2021 by RagnarB83
Safires implementation needs-work Code needs improvement and testing
#99 opened Oct 18, 2021 by RagnarB83
1
DL-FIND enhancement New feature or request
#106 opened Oct 21, 2021 by RagnarB83
DFTB+ enhancement New feature or request
#107 opened Oct 21, 2021 by RagnarB83
openmm molcrys to openmm conversion bug bug Something isn't working
#120 opened Oct 27, 2021 by RagnarB83
Support mmCIF files enhancement New feature or request help wanted Extra attention is needed
#122 opened Oct 27, 2021 by RagnarB83
1
Periodic-DFT code support enhancement New feature or request
#126 opened Oct 28, 2021 by RagnarB83
Docstrings documentation Improvements or additions to documentation
#61 opened Oct 8, 2021 by RagnarB83
Plumed interface bug Something isn't working
#138 opened Nov 1, 2021 by RagnarB83
QM/MM MD: enable DCDReporter bug Something isn't working
#156 opened Nov 12, 2021 by RagnarB83
xTB library interface: pointcharge embedding gradient enhancement New feature or request
#157 opened Nov 12, 2021 by RagnarB83
1
Interface to basis_set_exchange enhancement New feature or request
#167 opened Nov 14, 2021 by RagnarB83
Highlevel workflows enhancement New feature or request needs-work Code needs improvement and testing
#173 opened Nov 17, 2021 by RagnarB83
4 of 9 tasks
1
GFN-FF interface enhancement New feature or request
#184 opened Nov 18, 2021 by RagnarB83
Polarizable QM/MM enhancement New feature or request
#189 opened Nov 25, 2021 by RagnarB83
Singlepoint_parallel: multiple theories for multiple fragments enhancement New feature or request
#191 opened Dec 5, 2021 by RagnarB83
Cube file manipulation
#192 opened Dec 7, 2021 by RagnarB83
molcrys: CIF bug Something isn't working
#194 opened Dec 7, 2021 by RagnarB83
Singlepoint/theory.run return inconsistency
#201 opened Dec 20, 2021 by RagnarB83
Does ASH ensure total charge convervation during QM/MM simulation?
#418 opened May 19, 2024 by Lactoria-cornuta
1
ProTip! Exclude everything labeled bug with -label:bug.