Commits · v22.10 · Andy Kaiser / OpenMolcas

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This project is mirrored from https://gitlab.com/Molcas/OpenMolcas.git. Pull mirroring updated Oct 23, 2025.

Successfully updated Oct 23, 2025.

Oct 10, 2022
- CI: Reduce garble jobs, manual on Draft · aedb15be
  Jellby authored Oct 10, 2022
  
  View commits for tag v22.10 v22.10
  
  aedb15be
- Avoid using up all memory and reduce LDF usage. · 00e6acca
  Jellby authored Oct 10, 2022
  
  00e6acca
Oct 06, 2022
- Dice interface cosmetic · 1e2a5bb2
  Quan Phung authored Oct 06, 2022
  
  1e2a5bb2
- Fix Dice tests · 849bf2bf
  Quan Phung authored Oct 06, 2022
  
  849bf2bf
- Use HCI instead of SHCI · e564da2c
  Quan Phung authored Oct 06, 2022
  
  e564da2c
- Documentation Dice interface · a1b8e8e1
  Quan Phung authored Oct 06, 2022
  
  a1b8e8e1
- Change Dice thresholds · e2ddfd5d
  Quan Phung authored Oct 06, 2022
  
  e2ddfd5d
Oct 05, 2022
- Add tests for Dice interface · 83b07520
  Quan Phung authored Oct 05, 2022
  
  83b07520
- Simplify molcas2dice · ba4258fe
  Quan Phung authored Oct 05, 2022
  
  ba4258fe
Oct 04, 2022
- Cosmetic, copyright · c3e7e328
  Quan Phung authored Oct 04, 2022
  
  c3e7e328
- cosmetic · 5b22339d
  Quan Phung authored Oct 04, 2022
  
  5b22339d
- Fix error in Remove dodice variable · 65259edd
  Quan Phung authored Oct 04, 2022
  
  65259edd
- Remove dodice variable · fac50705
  Quan Phung authored Oct 04, 2022
  
  fac50705
- dicectl.F90 · d461abb1
  Quan Phung authored Oct 04, 2022
  
  d461abb1
- Change f to f90 in Dice interface · f51f1c0c
  Quan Phung authored Oct 04, 2022
  
  f51f1c0c
- Merge branch 'master' of https://gitlab.com/quanphung/OpenMolcas · 3b0a122d
  Quan Phung authored Oct 04, 2022
  
  3b0a122d
Oct 03, 2022
- Dice-OpenMolcas interface · 31647e45
  Quan Phung authored Oct 03, 2022
  
  31647e45
- Add DICE flag · 7d31a430
  Quan Phung authored Oct 03, 2022
  
  7d31a430
Oct 01, 2022
- Increase and check maximum number of PCM spheres · 6cb19f1e
  Jellby authored Oct 01, 2022
  
  6cb19f1e
- Fix PCM bug introduced in bcbbe4ab · 00c8dd42
  Jellby authored Oct 01, 2022
  
  00c8dd42
Sep 30, 2022
- Update Tinker patch for gcc 11 · 3f538d07
  Jellby authored Sep 30, 2022
  
  3f538d07
Sep 28, 2022
- CI: Try using 2-core runner for MPI · 9596f557
  Jellby authored Sep 28, 2022
  
  9596f557
- Fix dummy int/mem routines · 92947e3e
  Jellby authored Sep 28, 2022
  
  92947e3e
- Update Gen1Int version · 92ffa360
  Jellby authored Sep 28, 2022
  
  92ffa360
- Fix warnings with gcc 11 · b4f17112
  Jellby authored Sep 28, 2022
  b4f17112
Sep 23, 2022
- Use allocatable arrays · 23718493
  Jellby authored Sep 23, 2022
  
  23718493
- Intents · 18a3d459
  Jellby authored Sep 23, 2022
  
  18a3d459
- Remove trivial BLAS and loops · 5f115ace
  Jellby authored Sep 22, 2022
  
  5f115ace
Sep 22, 2022
- Remove WrkSpc · bb9ebc34
  Jellby authored Sep 22, 2022
  
  bb9ebc34
- Includes to module · 64e8687b
  Jellby authored Sep 21, 2022
  
  64e8687b
Sep 21, 2022
- Declarations · a69c689f
  Jellby authored Sep 21, 2022
  
  a69c689f
- Remove unused · 2c6c2461
  Jellby authored Sep 21, 2022
  
  2c6c2461
- Remove gotos · fbe602e3
  Jellby authored Sep 20, 2022
  
  fbe602e3
Sep 20, 2022
- Style · cc0dfbe0
  Jellby authored Sep 20, 2022
  
  cc0dfbe0
Sep 19, 2022
- Rename to .F90 · 7a4fc5c4
  Jellby authored Sep 19, 2022
  
  7a4fc5c4
- cht3: Dual format · 2b72ea91
  Jellby authored Sep 19, 2022
  
  2b72ea91
Sep 17, 2022
- Intents · 94b6de79
  Jellby authored Sep 14, 2022
  
  94b6de79
- Remove trivial BLAS and loops · 55a4b4a0
  Jellby authored Sep 12, 2022
  
  55a4b4a0
Sep 16, 2022
- Includes to module · c28e6ea9
  Jellby authored Sep 09, 2022
  
  c28e6ea9
- Remove statement functions · 3193a4a2
  Jellby authored Sep 09, 2022
  
  3193a4a2