Commits · master · TriboTeam / tribchem

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Dec 20, 2024
- Merge branch 'master' into public_master · ca358451
  Tommaso Gorni authored Dec 20, 2024
  
  View commits for tag v1.0.0 v1.0.0
  
  ca358451
- Merge branch 'devel' · d9c271de
  Tommaso Gorni authored Dec 20, 2024
  
  d9c271de
- Merge branch 'zur_wout_mpinterfaces' into 'devel' · e15023c6
  Elisa Damiani authored Dec 20, 2024
  e15023c6
- Merge branch 'devel' into 'zur_wout_mpinterfaces' · 2228807e
  Tommaso Gorni authored Dec 20, 2024
  2228807e
- Revert "Rimesso la documentazione come prima se no conflitti nel merge." · f916ea1b
  Tommaso Gorni authored Dec 20, 2024
  f916ea1b
- Rimesso la documentazione come prima se no conflitti nel merge. · 04d2ffe2
  Elisa Damiani authored Dec 20, 2024
  
  04d2ffe2
- Update docs for Zur parameters names. · 37950f58
  Elisa Damiani authored Dec 20, 2024
  
  37950f58
- Changed names of CLI parameters related to Zur. · 0e875cd2
  Elisa Damiani authored Dec 20, 2024
  
  0e875cd2
- printing zur matches · 23c9ed0c
  Tommaso Gorni authored Dec 20, 2024
  
  23c9ed0c
Dec 19, 2024
- Merge branch 'charge_and_ppes_fix' into 'devel' · ece90d37
  Tommaso Gorni authored Dec 19, 2024
  ece90d37
- Removed ss CLI · 21b7322d
  Tommaso Gorni authored Dec 19, 2024
  
  21b7322d
- fix bugs · 7d830043
  Elisa Damiani authored Dec 19, 2024
  
  7d830043
- fix documentation for all wfs related to interfaces. · 4739876e
  Elisa Damiani authored Dec 19, 2024
  
  4739876e
- Merge branch 'parallel_hs' into 'devel' · cb5be2a9
  marsilim authored Dec 19, 2024
  cb5be2a9
- Merge branch 'Rbf_upgrade' into 'devel' · 78a17b4e
  marsilim authored Dec 19, 2024
  78a17b4e
- Charge and ppes wf are FIXED. Tested for both short and regular options. · c92e5367
  Elisa Damiani authored Nov 28, 2024 and Tommaso Gorni committed Dec 19, 2024
  c92e5367
- Fixed small error in charge wf related to the field in the db for the is_done() method. · 37b398b8
  Elisa Damiani authored Nov 28, 2024 and Tommaso Gorni committed Dec 19, 2024
  37b398b8
- Fixed charge workflow. Now the wf is generalized for both short and regular options. · 9c2e29fa
  Elisa Damiani authored Nov 28, 2024 and Tommaso Gorni committed Dec 19, 2024
  9c2e29fa
- Resolved small bugs for charge wf. To do: create a check_charge parameter to... · e7495f40
  Elisa Damiani authored Nov 28, 2024 and Tommaso Gorni committed Dec 19, 2024
  e7495f40
Dec 18, 2024
- Merge branch 'master' into public_master · 26b405c2
  Tommaso Gorni authored Dec 18, 2024
  
  26b405c2
- added Clelia's email · b154f5f3
  Elisa Damiani authored Dec 10, 2024 and Tommaso Gorni committed Dec 18, 2024
  b154f5f3
Dec 17, 2024
- fix zur dict · 54ad88e4
  Tommaso Gorni authored Dec 17, 2024
  
  54ad88e4
- Fixed None check for numpy arrays · da66b38b
  Tommaso Gorni authored Dec 17, 2024
  
  da66b38b
Dec 16, 2024
- Fixed parameters to pymatgen zsl generators · 3da90dca
  Tommaso Gorni authored Dec 16, 2024
  
  3da90dca
Dec 14, 2024
- Wrong attribute · 2b41cd18
  Tommaso Gorni authored Dec 14, 2024
  
  2b41cd18
Dec 13, 2024
- Missing comma · 4b3c2d1e
  Tommaso Gorni authored Dec 14, 2024
  
  4b3c2d1e
- Removed mpinterface dependency · eb1a4734
  Tommaso Gorni authored Dec 13, 2024
  
  eb1a4734
- Warning if Zur finding more than one match. · cb507bfb
  Tommaso Gorni authored Jun 21, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  cb507bfb
- Using pymatgen ZSL instead of mpinterfaces get_matching_lattice · 2b760fea
  Tommaso Gorni authored Jun 21, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  2b760fea
- Merge branch 'parallel_hs' of https://gitlab.com/triboteam/tribchem_devel into parallel_hs · b2fdeb22
  Tommaso Gorni authored Dec 13, 2024
  
  b2fdeb22
- Cleaned parallel_hs · c7ef832a
  Tommaso Gorni authored Nov 29, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  c7ef832a
- no prints · 89baa124
  Tommaso Gorni authored Nov 25, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  89baa124
- working parallel_hs · 615b42f7
  Tommaso Gorni authored Nov 25, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  615b42f7
- fix parallel_work · 2d513c62
  Tommaso Gorni authored Nov 22, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  2d513c62
- hs multiprocessing · f7554fef
  Tommaso Gorni authored Nov 20, 2024 and Tommaso Gorni committed Dec 13, 2024
  
  f7554fef
Dec 12, 2024
- Merge branch 'Rbf_upgrade' of https://gitlab.com/triboteam/tribchem_devel into Rbf_upgrade · f317717b
  Tommaso Gorni authored Dec 12, 2024
  
  f317717b
- print Rbf sizes fixed · 0d61ba58
  Tommaso Gorni authored Sep 19, 2024 and Tommaso Gorni committed Dec 12, 2024
  
  0d61ba58
- Fixing interpolator data layout · 876cb000
  Tommaso Gorni authored Jul 11, 2024
  
  876cb000
- RBFInterpolator in simple_pes · 110c65c2
  Tommaso Gorni authored Jul 10, 2024
  
  110c65c2
- RBFInterpolator in PES, rebasing on devel · 261fd0e8
  Tommaso Gorni authored Jul 10, 2024
  
  261fd0e8