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Support newer versions of Sphinx and minions 3 of 3 checklist items completed!498
- Merged
- 21
- Approved
updated -
2nd derivatives are not used by OpenMolcas so we don't need to compile them in Libxc. 3 of 3 checklist items completed!516
- Merged
- Approved
updated -
Generic routines for allocation and deallocation of data structurse 3 of 3 checklist items completed!515
- Merged
- 1
- Approved
updated -
Disable nonadiabatic coupling with symmetry 3 of 3 checklist items completed!509
- Merged
- 1
- Approved
updated -
Code modernization (localisation_util, gateway_util, rhodyn, dkh_old_util) 3 of 3 checklist items completed!514
- Merged
- 3
- Approved
updated -
cms-pdft documentation 3 of 3 checklist items completed!513
- Merged
- Approved
updated -
Final updates of documentation for NQ 3 of 3 checklist items completed!512
- Merged
- 15
- Approved
updated -
Reactivate use of dual grids in DFT. 3 of 3 checklist items completed!510
- Merged
- 7
- Approved
updated -
Direct evaluation of AO values on the integration grid. 3 of 3 checklist items completed!511
- Merged
- 1
- Approved
updated -
Fix test 459 and 465 0 of 3 checklist items completed!493
- Merged
- 21
- Approved
updated -
Updates to fix error in use of Symmetry_Info. 3 of 3 checklist items completed!508
- Merged
- 1
- Approved
updated -
Performance enhancements based on the new data structure in the nq codes 3 of 3 checklist items completed!506
- Merged
- 3
- Approved
updated -
External database of functional equivalences 3 of 3 checklist items completed!504
- Merged
- 19
- Approved
updated -
Resolve "Origin of SHAC keyword" 3 of 3 checklist items completed!507
- Merged
- 3
- Approved
updated -
Update Libxc to 5.2.2 3 of 3 checklist items completed!505
- Merged
- 2
- Approved
updated -
Libxc related updates ... and some more 3 of 3 checklist items completed!503
- Merged
- 10
- Approved
updated -
DFT and Numerical quadrature reshuffle. 3 of 3 checklist items completed!501
- Merged
- 21
- Approved
updated -
Further improvements for DFT numerical quadrature 3 of 3 checklist items completed!499
- Merged
- 10
- Approved
updated -
Fix external Libxc and check version 3 of 3 checklist items completed!500
- Merged
- Approved
updated -
Full implemention of LibXC in OpenMOLCAS 3 of 3 checklist items completed!492
- Merged
- 23
- Approved
updated