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Issues: efposadac/openLOWDIN

Update basis set
#3 opened May 22, 2023 by jacharrym
Open 1
Update copyright
#4 opened May 22, 2023 by efposadac
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39 Open 32 Closed
39 Open 32 Closed
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Issues list

Improve omp integral transformation C enhancement New feature or request
#94 opened Oct 3, 2024 by jacharrym
@jacharrym
Fix the single vs double integer precision mess in the code fix the mess help wanted Extra attention is needed
#93 opened Sep 17, 2024 by jacharrym
@jacharrym
Add stop when disk space runs out enhancement New feature or request
#91 opened Sep 17, 2024 by fsmoncadaa
1
Improve printing of PT3 terms enhancement New feature or request fix the mess help wanted Extra attention is needed
#88 opened Aug 28, 2024 by fsmoncadaa
SCF Bug bug Something isn't working
#84 opened Aug 6, 2024 by jacharrym
@jacharrym
3
Add a stop in wrong NOCI jobs enhancement New feature or request
#83 opened Jun 19, 2024 by fsmoncadaa
Allow two calculations with custom basis sets to run simultaneously enhancement New feature or request
#79 opened May 15, 2024 by fsmoncadaa
ep correlation is not evaluated if basis set centers are not equal enhancement New feature or request
#78 opened May 14, 2024 by fsmoncadaa
When should we use species%symbol and species%name? fix the mess question Further information is requested
#76 opened Feb 29, 2024 by fsmoncadaa
1
Diagonal born oppenheimer correction enhancement New feature or request
#75 opened Feb 29, 2024 by fsmoncadaa
Positron annihilation lifetimes enhancement New feature or request help wanted Extra attention is needed
#74 opened Feb 29, 2024 by fsmoncadaa
Fix DIIS bug Something isn't working enhancement New feature or request
#73 opened Feb 29, 2024 by fsmoncadaa
Natural orbitals for MP2 enhancement New feature or request
#72 opened Feb 29, 2024 by fsmoncadaa
Add orbitals cube option enhancement New feature or request
#65 opened Feb 13, 2024 by fsmoncadaa
Check lapack parallelization bug Something isn't working enhancement New feature or request
#63 opened Feb 12, 2024 by jacharrym
@jacharrym
Unify the format for all tests enhancement New feature or request help wanted Extra attention is needed
#62 opened Feb 12, 2024 by jacharrym
Translate the code to english documentation Improvements or additions to documentation fix the mess help wanted Extra attention is needed wontfix This will not be worked on
#58 opened Feb 8, 2024 by jacharrym
Update header files documentation Improvements or additions to documentation fix the mess help wanted Extra attention is needed
#57 opened Feb 8, 2024 by jacharrym
Add test and example for MM calculations documentation Improvements or additions to documentation help wanted Extra attention is needed
#53 opened Feb 8, 2024 by jacharrym
Check performance with MAQAO enhancement New feature or request help wanted Extra attention is needed
#52 opened Feb 8, 2024 by jacharrym
1
Add tests for SCF documentation Improvements or additions to documentation
#51 opened Feb 8, 2024 by jacharrym
Slater rules for NOCI enhancement New feature or request
#47 opened Dec 5, 2023 by fsmoncadaa
@fsmoncadaa
Output end point information enhancement New feature or request
#46 opened Dec 4, 2023 by fsmoncadaa
@fsmoncadaa
1
Error when compiling with ifort bug Something isn't working
#45 opened Nov 22, 2023 by fsmoncadaa
@fsmoncadaa
1
NOCI tests fail when openLOWDIN is compiled with clang/gcc12 in MacOS. bug Something isn't working
#39 opened Oct 6, 2023 by efposadac
1
ProTip! Updated in the last three days: updated:>2024-11-15.