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Issues list

Docstrings documentation Improvements or additions to documentation
#61 opened Oct 8, 2021 by RagnarB83
General cleanup needs-work Code needs improvement and testing
#62 opened Oct 8, 2021 by RagnarB83
Write Multiwfn interface enhancement New feature or request
#63 opened Oct 8, 2021 by RagnarB83
4 of 8 tasks
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
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
Periodic-DFT code support enhancement New feature or request
#126 opened Oct 28, 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
Interface to basis_set_exchange enhancement New feature or request
#167 opened Nov 14, 2021 by RagnarB83
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
Automized Oxidation state assignment
#235 opened Feb 1, 2022 by RagnarB83
OpenMM issue: NPT simulations with frozen atoms give weird water behaviour
#295 opened Mar 23, 2022 by RagnarB83
Defining atom indices lists for large systems
#296 opened Mar 23, 2022 by RagnarB83
Numfreq parallelization
#331 opened Aug 8, 2022 by RagnarB83
Locally dense approach
#335 opened Aug 15, 2022 by RagnarB83
Model Hessians
#337 opened Aug 20, 2022 by RagnarB83
ProTip! no:milestone will show everything without a milestone.