Commits · f83371f064329ad7e68f7171a5e7016305a7d8b7 · nomad-lab / parser-quantum-espresso · GitLab

05 Dec, 2017 1 commit
- set method_atom_kind_pseudopotential_name from basename of pp file · f83371f0
  Henning Glawe authored Dec 05, 2017
  
  f83371f0
04 Dec, 2017 1 commit
- remove incomplete XC_functional from parser output · 02f908cd
  Henning Glawe authored Dec 04, 2017
  
  02f908cd
22 Nov, 2017 1 commit
- return additional dict for XC data which should go directly to section_method · 224f23b7
  Henning Glawe authored Nov 22, 2017
  
  224f23b7
16 Oct, 2017 1 commit
- move code-specific 'x_qe_pp_valence' to now-defined common 'method_atom_kind_explicit_electrons' · d0af518e
  Henning Glawe authored Oct 16, 2017
  
  d0af518e
08 Mar, 2017 2 commits
- add unit conversion to convergence threshold · 95c2f488
  Henning Glawe authored Mar 08, 2017
  
  95c2f488
- write scf convergence threshold to common metainfo · bf44b7f7
  Henning Glawe authored Mar 08, 2017
  
  bf44b7f7
22 Feb, 2017 2 commits
- properly setup charge density cutoff and cross-refs · 2974f774
  Henning Glawe authored Feb 22, 2017
  
  2974f774
- fix for 'failed' output with python3: use floor-division '//' operator · a6786be0
  Henning Glawe authored Feb 22, 2017
```
in python3, '/' is not an integer devision anymore
```
  a6786be0
24 Jan, 2017 1 commit
- ad-hoc fix for the missing cross-refs from section_method to basis sets · e2584984
  Henning Glawe authored Jan 24, 2017
  
  e2584984
13 Sep, 2016 19 commits
- atom_forces -> atom_forces_raw · c4a8f259
  Henning Glawe authored Sep 14, 2016
  
  c4a8f259
- add electronic_structure_method · 0c0430fa
  Henning Glawe authored Sep 14, 2016
  
  0c0430fa
- basic support for frame_sequence · 3757ce73
  Henning Glawe authored Sep 13, 2016
  
  3757ce73
- lower priority of info msg · 7102c54d
  Henning Glawe authored Sep 13, 2016
  
  7102c54d
- make k-info-list parser 'verbosity-high'-proof · 6ea83590
  Henning Glawe authored Sep 13, 2016
  
  6ea83590
- remove dbg output · 988ee76e
  Henning Glawe authored Sep 13, 2016
  
  988ee76e
- add comment · 46e832af
  Henning Glawe authored Sep 13, 2016
  
  46e832af
- parse eigenvalues_occupation (only printed by QE in verbose mode) · 1f0b55f3
  Henning Glawe authored Sep 13, 2016
  
  1f0b55f3
- parse atom positions in crystal coordinates (verbose mode) · aad28636
  Henning Glawe authored Sep 13, 2016
  
  aad28636
- ignore possibly missing k-point indices and weights · 13074e6b
  Henning Glawe authored Sep 13, 2016
  
  13074e6b
- protect other stress tensors (e.g. vdW case) from stress_components by making... · c51809ce
  Henning Glawe authored Sep 13, 2016
```
protect other stress tensors (e.g. vdW case) from stress_components by making it submatcher of 'total stress' heading
```
  c51809ce
- parse some more warnings · 34d5a750
  Henning Glawe authored Sep 13, 2016
  
  34d5a750
- parse warnings about symmops vs. FFT grid incompatibility · ece517d9
  Henning Glawe authored Sep 13, 2016
  
  ece517d9
- generalize EXX k+q grid pattern · c43ffcb5
  Henning Glawe authored Sep 13, 2016
  
  c43ffcb5
- stricter pattern for per-species magnetization · c9e9719a
  Henning Glawe authored Sep 13, 2016
  
  c9e9719a
- support old new-k-points (MD) output · 1818c28a
  Henning Glawe authored Sep 13, 2016
  
  1818c28a
- add new md/relax k-point info to new system · 373ae034
  Henning Glawe authored Sep 13, 2016
  
  373ae034
- match exx k+q grid setup · 83e803a4
  Henning Glawe authored Sep 13, 2016
  
  83e803a4
- ignore unimportant vdW-DF related output · 56e35c60
  Henning Glawe authored Sep 13, 2016
  
  56e35c60
12 Sep, 2016 1 commit
- protect profiling matcher by more restrictive pattern · 2ad9b9eb
  Henning Glawe authored Sep 12, 2016
  
  2ad9b9eb
07 Sep, 2016 11 commits
- replicate forbidden-symm-op SM before subspace-diagonalization SM · 3506c03c
  Henning Glawe authored Sep 07, 2016
  
  3506c03c
- add NEW-OLD charge extrapolation scheme to scc parser · 2184adfc
  Henning Glawe authored Sep 07, 2016
  
  2184adfc
- extend recalculated-Gvecs pattern · f5fd5c6c
  Henning Glawe authored Sep 07, 2016
  
  f5fd5c6c
- parse converged condition of Wentzcovitch damped dynamics · e01ddc04
  Henning Glawe authored Sep 07, 2016
  
  e01ddc04
- update SM name · 695d189f
  Henning Glawe authored Sep 07, 2016
  
  695d189f
- parser bfgs history reset reason · 2973116a
  Henning Glawe authored Sep 07, 2016
  
  2973116a
- extract updated info-k-point-lists in MD/relax runs · 1e4a9696
  Henning Glawe authored Sep 07, 2016
  
  1e4a9696
- extend patterns for vcsmd.f90 output · 4a6f66c6
  Henning Glawe authored Sep 07, 2016
  
  4a6f66c6
- parse also 'final estimate' of cell vectors/volume · d6f8e117
  Henning Glawe authored Sep 07, 2016
  
  d6f8e117
- ignore re-echoed input alat · abc2e902
  Henning Glawe authored Sep 07, 2016
  
  abc2e902
- new cell volume in vcsmd.f90 case as submatcher of new lattice vectors · d416b681
  Henning Glawe authored Sep 07, 2016
  
  d416b681