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30 Open 11 Closed
30 Open 11 Closed
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Issues list

Public-facing documentation page documentation Improvements or additions to documentation
#104 opened Jan 28, 2025 by mscho527
3 of 5 tasks
Future Release
@mscho527
3
Improve documentation of the WorkDir class documentation Improvements or additions to documentation
#103 opened Jan 28, 2025 by mcocdawc v0.1
@mcocdawc @lweisburn
Autogen is broken bug Something isn't working high priority add to high priority issues
#101 opened Jan 27, 2025 by mcocdawc
@mcocdawc
update chemcoord dependency maintenance things that should make our life easier in the future
#88 opened Jan 17, 2025 by mcocdawc
@mcocdawc
working parallelization for different OS's bug Something isn't working
#72 opened Dec 18, 2024 by lweisburn Future Release
@lweisburn @ShaunWeatherly
5
does quemb.shared.helper.add_init_docstring work now? documentation Improvements or additions to documentation enhancement New feature or request low priority add to low priority issues
#69 opened Dec 17, 2024 by mcocdawc
@mcocdawc
Installation instructions for SHCI and DMRG documentation Improvements or additions to documentation enhancement New feature or request
#67 opened Dec 13, 2024 by mcocdawc v0.1
@lweisburn @ShaunWeatherly
Revisit thresholds and checks used in CPHF low priority add to low priority issues
#63 opened Dec 11, 2024 by mscho527 Future Release
@mscho527 @mcocdawc
lo_k and lo can be restructured to a single file in kbe enhancement New feature or request low priority add to low priority issues
#62 opened Dec 11, 2024 by mscho527 Future Release
@mscho527
ewald summation for gamma point bug Something isn't working help wanted Extra attention is needed
#61 opened Dec 11, 2024 by mscho527 Future Release
@mscho527 @lweisburn
1
Test IAO bug Something isn't working
#60 opened Dec 11, 2024 by mscho527 v0.1
@lweisburn @ShaunWeatherly
3
pass on be_iter consistently and make use of it enhancement New feature or request good first issue Good for newcomers low priority add to low priority issues used to be there Functionality that got lost in transitions Frankenstein/kbe -> quemb
#58 opened Dec 11, 2024 by mcocdawc Future Release
@lweisburn
pad0 in external.unresticted_utils.uccsd_restore_eris used to be there Functionality that got lost in transitions Frankenstein/kbe -> quemb
#57 opened Dec 11, 2024 by mcocdawc Future Release
@lweisburn
move shared functionality to shared maintenance things that should make our life easier in the future
#54 opened Dec 10, 2024 by mcocdawc
@mscho527 @mcocdawc @lweisburn
Chemical Potential Optimization for Unrestricted BE enhancement New feature or request low priority add to low priority issues
#53 opened Dec 10, 2024 by mscho527 v0.1
@lweisburn
1
calling be_func_parallel from _opt assigns a scratch_dir variable that doesn't exist bug Something isn't working
#42 opened Dec 6, 2024 by lweisburn
@lweisburn
2
add non-trivial test for RDM elements to molbe_octane_get_rdms_test.py high priority add to high priority issues maintenance things that should make our life easier in the future
#37 opened Nov 27, 2024 by mcocdawc v0.1
Turn quemb.pbe.lo.KMF into dataclass (which it is) good first issue Good for newcomers low priority add to low priority issues maintenance things that should make our life easier in the future
#36 opened Nov 27, 2024 by mcocdawc
kbe.pbe.BE.compute_energy_full is called, but never defined bug Something isn't working
#35 opened Nov 27, 2024 by mcocdawc
QN Trust Region Broyden with Numerical Initial Jacobian enhancement New feature or request low priority add to low priority issues
#34 opened Nov 27, 2024 by mscho527
@mscho527
Fragment-wise True Cumulants enhancement New feature or request
#33 opened Nov 27, 2024 by mscho527
@mscho527 @lweisburn
6
Release v0.1 (?) low priority add to low priority issues
#27 opened Nov 22, 2024 by mscho527 v0.1
2
Frozen Core + Large Basis bug Something isn't working used to be there Functionality that got lost in transitions Frankenstein/kbe -> quemb
#26 opened Nov 22, 2024 by mscho527
@mscho527 @lweisburn
1
Log Levels good first issue Good for newcomers
#25 opened Nov 22, 2024 by mscho527
Interlayer Fragmentation
#24 opened Nov 22, 2024 by mscho527
@mscho527
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