diff --git a/datasets/BN/generator/.gitignore b/datasets/BN/inputs/.gitignore similarity index 100% rename from datasets/BN/generator/.gitignore rename to datasets/BN/inputs/.gitignore diff --git a/datasets/BN/generator/LGXKG.txt b/datasets/BN/inputs/LGXKG.txt similarity index 100% rename from datasets/BN/generator/LGXKG.txt rename to datasets/BN/inputs/LGXKG.txt diff --git a/datasets/BN/generator/epw1.in b/datasets/BN/inputs/epw1.in similarity index 100% rename from datasets/BN/generator/epw1.in rename to datasets/BN/inputs/epw1.in diff --git a/datasets/BN/generator/epw2.in b/datasets/BN/inputs/epw2.in similarity index 100% rename from datasets/BN/generator/epw2.in rename to datasets/BN/inputs/epw2.in diff --git a/datasets/BN/generator/nscf.in b/datasets/BN/inputs/nscf.in similarity index 100% rename from datasets/BN/generator/nscf.in rename to datasets/BN/inputs/nscf.in diff --git a/datasets/BN/generator/p2w.in b/datasets/BN/inputs/p2w.in similarity index 100% rename from datasets/BN/generator/p2w.in rename to datasets/BN/inputs/p2w.in diff --git a/datasets/BN/generator/ph.in b/datasets/BN/inputs/ph.in similarity index 100% rename from datasets/BN/generator/ph.in rename to datasets/BN/inputs/ph.in diff --git a/datasets/BN/generator/quadrupole.fmt b/datasets/BN/inputs/quadrupole.fmt similarity index 100% rename from datasets/BN/generator/quadrupole.fmt rename to datasets/BN/inputs/quadrupole.fmt diff --git a/datasets/BN/generator/run.sh b/datasets/BN/inputs/run.sh similarity index 100% rename from datasets/BN/generator/run.sh rename to datasets/BN/inputs/run.sh diff --git a/datasets/BN/generator/scf.in b/datasets/BN/inputs/scf.in similarity index 100% rename from datasets/BN/generator/scf.in rename to datasets/BN/inputs/scf.in diff --git a/datasets/BN/generator/scf.out b/datasets/BN/inputs/scf.out similarity index 100% rename from datasets/BN/generator/scf.out rename to datasets/BN/inputs/scf.out diff --git a/datasets/BN/reference/README.md b/datasets/BN/outputs/README.md similarity index 81% rename from datasets/BN/reference/README.md rename to datasets/BN/outputs/README.md index befbf233ce7d9524433ca92608b1fa3bcd56d581..1fe5dc5be2ceb2d2bb07f83545c1704e61651841 100644 --- a/datasets/BN/reference/README.md +++ b/datasets/BN/outputs/README.md @@ -1,7 +1,7 @@ EPW example copied from -The following files are generated by EPW with input file `../generator/epw1.in` +The following files are generated by EPW with input file `../inputs/epw1.in` - `bn.ukk` - `bn.mmn` (note in the parent folder, the `BN.mmn` is generated by `pw2wannier90.x`) diff --git a/datasets/BN/reference/bn.chk b/datasets/BN/outputs/bn.chk similarity index 100% rename from datasets/BN/reference/bn.chk rename to datasets/BN/outputs/bn.chk diff --git a/datasets/BN/reference/bn.mmn b/datasets/BN/outputs/bn.mmn similarity index 100% rename from datasets/BN/reference/bn.mmn rename to datasets/BN/outputs/bn.mmn diff --git a/datasets/BN/reference/bn.ukk b/datasets/BN/outputs/bn.ukk similarity index 100% rename from datasets/BN/reference/bn.ukk rename to datasets/BN/outputs/bn.ukk diff --git a/datasets/BN/reference/bn.wout b/datasets/BN/outputs/bn.wout similarity index 100% rename from datasets/BN/reference/bn.wout rename to datasets/BN/outputs/bn.wout diff --git a/datasets/BN/reference/bn.xml b/datasets/BN/outputs/bn.xml similarity index 100% rename from datasets/BN/reference/bn.xml rename to datasets/BN/outputs/bn.xml diff --git a/datasets/CrI3/generator/.gitignore b/datasets/CrI3/generator/.gitignore deleted file mode 100644 index e09ca272059c262f2cc19b41054b9b74909315d1..0000000000000000000000000000000000000000 --- a/datasets/CrI3/generator/.gitignore +++ /dev/null @@ -1,2 +0,0 @@ -# force add nnkp for the pw2wannier90 step -!*.nnkp diff --git a/datasets/CrI3/generator/CrI3_dn.nnkp b/datasets/CrI3/inputs/CrI3_dn.nnkp similarity index 100% rename from datasets/CrI3/generator/CrI3_dn.nnkp rename to datasets/CrI3/inputs/CrI3_dn.nnkp diff --git a/datasets/CrI3/generator/CrI3_up.nnkp b/datasets/CrI3/inputs/CrI3_up.nnkp similarity index 100% rename from datasets/CrI3/generator/CrI3_up.nnkp rename to datasets/CrI3/inputs/CrI3_up.nnkp diff --git a/datasets/CrI3/generator/CrI3_updn.nnkp b/datasets/CrI3/inputs/CrI3_updn.nnkp similarity index 100% rename from datasets/CrI3/generator/CrI3_updn.nnkp rename to datasets/CrI3/inputs/CrI3_updn.nnkp diff --git a/datasets/CrI3/generator/bands.in b/datasets/CrI3/inputs/bands.in similarity index 100% rename from datasets/CrI3/generator/bands.in rename to datasets/CrI3/inputs/bands.in diff --git a/datasets/CrI3/generator/nscf.in b/datasets/CrI3/inputs/nscf.in similarity index 100% rename from datasets/CrI3/generator/nscf.in rename to datasets/CrI3/inputs/nscf.in diff --git a/datasets/CrI3/generator/p2w_dn.in b/datasets/CrI3/inputs/p2w_dn.in similarity index 100% rename from datasets/CrI3/generator/p2w_dn.in rename to datasets/CrI3/inputs/p2w_dn.in diff --git a/datasets/CrI3/generator/p2w_mud.in b/datasets/CrI3/inputs/p2w_mud.in similarity index 100% rename from datasets/CrI3/generator/p2w_mud.in rename to datasets/CrI3/inputs/p2w_mud.in diff --git a/datasets/CrI3/generator/p2w_up.in b/datasets/CrI3/inputs/p2w_up.in similarity index 100% rename from datasets/CrI3/generator/p2w_up.in rename to datasets/CrI3/inputs/p2w_up.in diff --git a/datasets/CrI3/generator/run.fish b/datasets/CrI3/inputs/run.fish similarity index 100% rename from datasets/CrI3/generator/run.fish rename to datasets/CrI3/inputs/run.fish diff --git a/datasets/CrI3/generator/scf.in b/datasets/CrI3/inputs/scf.in similarity index 100% rename from datasets/CrI3/generator/scf.in rename to datasets/CrI3/inputs/scf.in diff --git a/datasets/CrI3/reference/qe_bands.xml b/datasets/CrI3/outputs/qe_bands.xml similarity index 100% rename from datasets/CrI3/reference/qe_bands.xml rename to datasets/CrI3/outputs/qe_bands.xml diff --git a/datasets/Cu/generator/bands.in b/datasets/Cu/inputs/bands.in similarity index 100% rename from datasets/Cu/generator/bands.in rename to datasets/Cu/inputs/bands.in diff --git a/datasets/Cu/generator/bandsx.in b/datasets/Cu/inputs/bandsx.in similarity index 100% rename from datasets/Cu/generator/bandsx.in rename to datasets/Cu/inputs/bandsx.in diff --git a/datasets/Cu/generator/nscf.in b/datasets/Cu/inputs/nscf.in similarity index 100% rename from datasets/Cu/generator/nscf.in rename to datasets/Cu/inputs/nscf.in diff --git a/datasets/Cu/generator/p2w.in b/datasets/Cu/inputs/p2w.in similarity index 100% rename from datasets/Cu/generator/p2w.in rename to datasets/Cu/inputs/p2w.in diff --git a/datasets/Cu/generator/run.sh b/datasets/Cu/inputs/run.sh similarity index 100% rename from datasets/Cu/generator/run.sh rename to datasets/Cu/inputs/run.sh diff --git a/datasets/Cu/generator/scf.in b/datasets/Cu/inputs/scf.in similarity index 100% rename from datasets/Cu/generator/scf.in rename to datasets/Cu/inputs/scf.in diff --git a/datasets/Cu/reference/Cu.bxsf b/datasets/Cu/outputs/Cu.bxsf similarity index 100% rename from datasets/Cu/reference/Cu.bxsf rename to datasets/Cu/outputs/Cu.bxsf diff --git a/datasets/Cu/reference/qe_bands.dat b/datasets/Cu/outputs/qe_bands.dat similarity index 100% rename from datasets/Cu/reference/qe_bands.dat rename to datasets/Cu/outputs/qe_bands.dat diff --git a/datasets/Cu/reference/qe_bands.dat.gnu b/datasets/Cu/outputs/qe_bands.dat.gnu similarity index 100% rename from datasets/Cu/reference/qe_bands.dat.gnu rename to datasets/Cu/outputs/qe_bands.dat.gnu diff --git a/datasets/Cu/reference/qe_bands.dat.rap b/datasets/Cu/outputs/qe_bands.dat.rap similarity index 100% rename from datasets/Cu/reference/qe_bands.dat.rap rename to datasets/Cu/outputs/qe_bands.dat.rap diff --git a/datasets/CuBr2/generator/CuBr2_nn.nnkp b/datasets/CuBr2/inputs/CuBr2_nn.nnkp similarity index 100% rename from datasets/CuBr2/generator/CuBr2_nn.nnkp rename to datasets/CuBr2/inputs/CuBr2_nn.nnkp diff --git a/datasets/CuBr2/generator/bands.in b/datasets/CuBr2/inputs/bands.in similarity index 100% rename from datasets/CuBr2/generator/bands.in rename to datasets/CuBr2/inputs/bands.in diff --git a/datasets/CuBr2/generator/bandsx.in b/datasets/CuBr2/inputs/bandsx.in similarity index 100% rename from datasets/CuBr2/generator/bandsx.in rename to datasets/CuBr2/inputs/bandsx.in diff --git a/datasets/CuBr2/generator/nscf.in b/datasets/CuBr2/inputs/nscf.in similarity index 100% rename from datasets/CuBr2/generator/nscf.in rename to datasets/CuBr2/inputs/nscf.in diff --git a/datasets/CuBr2/generator/p2w.in b/datasets/CuBr2/inputs/p2w.in similarity index 100% rename from datasets/CuBr2/generator/p2w.in rename to datasets/CuBr2/inputs/p2w.in diff --git a/datasets/CuBr2/generator/p2w_nn.in b/datasets/CuBr2/inputs/p2w_nn.in similarity index 100% rename from datasets/CuBr2/generator/p2w_nn.in rename to datasets/CuBr2/inputs/p2w_nn.in diff --git a/datasets/CuBr2/generator/run.sh b/datasets/CuBr2/inputs/run.sh similarity index 100% rename from datasets/CuBr2/generator/run.sh rename to datasets/CuBr2/inputs/run.sh diff --git a/datasets/CuBr2/generator/scf.in b/datasets/CuBr2/inputs/scf.in similarity index 100% rename from datasets/CuBr2/generator/scf.in rename to datasets/CuBr2/inputs/scf.in diff --git a/datasets/CuBr2/reference/qe_bands.dat b/datasets/CuBr2/outputs/qe_bands.dat similarity index 100% rename from datasets/CuBr2/reference/qe_bands.dat rename to datasets/CuBr2/outputs/qe_bands.dat diff --git a/datasets/CuBr2/reference/qe_bands.dat.gnu b/datasets/CuBr2/outputs/qe_bands.dat.gnu similarity index 100% rename from datasets/CuBr2/reference/qe_bands.dat.gnu rename to datasets/CuBr2/outputs/qe_bands.dat.gnu diff --git a/datasets/CuBr2/reference/qe_bands.dat.rap b/datasets/CuBr2/outputs/qe_bands.dat.rap similarity index 100% rename from datasets/CuBr2/reference/qe_bands.dat.rap rename to datasets/CuBr2/outputs/qe_bands.dat.rap diff --git a/datasets/Fe_collinear/generator/Fe_dn.win b/datasets/Fe_collinear/inputs/Fe_dn.win similarity index 100% rename from datasets/Fe_collinear/generator/Fe_dn.win rename to datasets/Fe_collinear/inputs/Fe_dn.win diff --git a/datasets/Fe_collinear/generator/Fe_up.win b/datasets/Fe_collinear/inputs/Fe_up.win similarity index 100% rename from datasets/Fe_collinear/generator/Fe_up.win rename to datasets/Fe_collinear/inputs/Fe_up.win diff --git a/datasets/Fe_collinear/generator/bands.in b/datasets/Fe_collinear/inputs/bands.in similarity index 100% rename from datasets/Fe_collinear/generator/bands.in rename to datasets/Fe_collinear/inputs/bands.in diff --git a/datasets/Fe_collinear/generator/nscf.in b/datasets/Fe_collinear/inputs/nscf.in similarity index 100% rename from datasets/Fe_collinear/generator/nscf.in rename to datasets/Fe_collinear/inputs/nscf.in diff --git a/datasets/Fe_collinear/generator/p2w_dn.in b/datasets/Fe_collinear/inputs/p2w_dn.in similarity index 100% rename from datasets/Fe_collinear/generator/p2w_dn.in rename to datasets/Fe_collinear/inputs/p2w_dn.in diff --git a/datasets/Fe_collinear/generator/p2w_mud.in b/datasets/Fe_collinear/inputs/p2w_mud.in similarity index 100% rename from datasets/Fe_collinear/generator/p2w_mud.in rename to datasets/Fe_collinear/inputs/p2w_mud.in diff --git a/datasets/Fe_collinear/generator/p2w_up.in b/datasets/Fe_collinear/inputs/p2w_up.in similarity index 100% rename from datasets/Fe_collinear/generator/p2w_up.in rename to datasets/Fe_collinear/inputs/p2w_up.in diff --git a/datasets/Fe_collinear/generator/run.sh b/datasets/Fe_collinear/inputs/run.sh similarity index 100% rename from datasets/Fe_collinear/generator/run.sh rename to datasets/Fe_collinear/inputs/run.sh diff --git a/datasets/Fe_collinear/generator/scf.in b/datasets/Fe_collinear/inputs/scf.in similarity index 100% rename from datasets/Fe_collinear/generator/scf.in rename to datasets/Fe_collinear/inputs/scf.in diff --git a/datasets/Fe_collinear/reference/Fe_dn.chk b/datasets/Fe_collinear/outputs/Fe_dn.chk similarity index 100% rename from datasets/Fe_collinear/reference/Fe_dn.chk rename to datasets/Fe_collinear/outputs/Fe_dn.chk diff --git a/datasets/Fe_collinear/reference/Fe_dn.wout b/datasets/Fe_collinear/outputs/Fe_dn.wout similarity index 100% rename from datasets/Fe_collinear/reference/Fe_dn.wout rename to datasets/Fe_collinear/outputs/Fe_dn.wout diff --git a/datasets/Fe_collinear/reference/Fe_up.chk b/datasets/Fe_collinear/outputs/Fe_up.chk similarity index 100% rename from datasets/Fe_collinear/reference/Fe_up.chk rename to datasets/Fe_collinear/outputs/Fe_up.chk diff --git a/datasets/Fe_collinear/reference/Fe_up.nnkp b/datasets/Fe_collinear/outputs/Fe_up.nnkp similarity index 100% rename from datasets/Fe_collinear/reference/Fe_up.nnkp rename to datasets/Fe_collinear/outputs/Fe_up.nnkp diff --git a/datasets/Fe_collinear/reference/Fe_up.wout b/datasets/Fe_collinear/outputs/Fe_up.wout similarity index 100% rename from datasets/Fe_collinear/reference/Fe_up.wout rename to datasets/Fe_collinear/outputs/Fe_up.wout diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_band.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_band.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_band.gnu b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.gnu similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_band.gnu rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.gnu diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_band.kpt b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.kpt similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_band.kpt rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.kpt diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_band.labelinfo.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.labelinfo.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_band.labelinfo.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_band.labelinfo.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_tb.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_tb.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_tb.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_tb.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_dn_wsvec.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_dn_wsvec.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_dn_wsvec.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_dn_wsvec.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_band.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_up_band.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_band.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_band.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_band.gnu b/datasets/Fe_collinear/outputs/MDRS/Fe_up_band.gnu similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_band.gnu rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_band.gnu diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_band.kpt b/datasets/Fe_collinear/outputs/MDRS/Fe_up_band.kpt similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_band.kpt rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_band.kpt diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_band.labelinfo.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_up_band.labelinfo.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_band.labelinfo.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_band.labelinfo.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_tb.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_up_tb.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_tb.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_tb.dat diff --git a/datasets/Fe_collinear/reference/MDRS/Fe_up_wsvec.dat b/datasets/Fe_collinear/outputs/MDRS/Fe_up_wsvec.dat similarity index 100% rename from datasets/Fe_collinear/reference/MDRS/Fe_up_wsvec.dat rename to datasets/Fe_collinear/outputs/MDRS/Fe_up_wsvec.dat diff --git a/datasets/Fe_collinear/reference/qe_bands.xml b/datasets/Fe_collinear/outputs/qe_bands.xml similarity index 100% rename from datasets/Fe_collinear/reference/qe_bands.xml rename to datasets/Fe_collinear/outputs/qe_bands.xml diff --git a/datasets/Fe_soc/generator/Fe.win b/datasets/Fe_soc/inputs/Fe.win similarity index 100% rename from datasets/Fe_soc/generator/Fe.win rename to datasets/Fe_soc/inputs/Fe.win diff --git a/datasets/Fe_soc/generator/bands.in b/datasets/Fe_soc/inputs/bands.in similarity index 100% rename from datasets/Fe_soc/generator/bands.in rename to datasets/Fe_soc/inputs/bands.in diff --git a/datasets/Fe_soc/generator/nscf.in b/datasets/Fe_soc/inputs/nscf.in similarity index 100% rename from datasets/Fe_soc/generator/nscf.in rename to datasets/Fe_soc/inputs/nscf.in diff --git a/datasets/Fe_soc/generator/p2w.in b/datasets/Fe_soc/inputs/p2w.in similarity index 100% rename from datasets/Fe_soc/generator/p2w.in rename to datasets/Fe_soc/inputs/p2w.in diff --git a/datasets/Fe_soc/generator/run.sh b/datasets/Fe_soc/inputs/run.sh similarity index 100% rename from datasets/Fe_soc/generator/run.sh rename to datasets/Fe_soc/inputs/run.sh diff --git a/datasets/Fe_soc/generator/scf.in b/datasets/Fe_soc/inputs/scf.in similarity index 100% rename from datasets/Fe_soc/generator/scf.in rename to datasets/Fe_soc/inputs/scf.in diff --git a/datasets/Fe_soc/reference/Fe.chk b/datasets/Fe_soc/outputs/Fe.chk similarity index 100% rename from datasets/Fe_soc/reference/Fe.chk rename to datasets/Fe_soc/outputs/Fe.chk diff --git a/datasets/Fe_soc/reference/Fe.nnkp b/datasets/Fe_soc/outputs/Fe.nnkp similarity index 100% rename from datasets/Fe_soc/reference/Fe.nnkp rename to datasets/Fe_soc/outputs/Fe.nnkp diff --git a/datasets/Fe_soc/reference/Fe.wout b/datasets/Fe_soc/outputs/Fe.wout similarity index 100% rename from datasets/Fe_soc/reference/Fe.wout rename to datasets/Fe_soc/outputs/Fe.wout diff --git a/datasets/Fe_soc/reference/MDRS/Fe_band.dat b/datasets/Fe_soc/outputs/MDRS/Fe_band.dat similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_band.dat rename to datasets/Fe_soc/outputs/MDRS/Fe_band.dat diff --git a/datasets/Fe_soc/reference/MDRS/Fe_band.gnu b/datasets/Fe_soc/outputs/MDRS/Fe_band.gnu similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_band.gnu rename to datasets/Fe_soc/outputs/MDRS/Fe_band.gnu diff --git a/datasets/Fe_soc/reference/MDRS/Fe_band.kpt b/datasets/Fe_soc/outputs/MDRS/Fe_band.kpt similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_band.kpt rename to datasets/Fe_soc/outputs/MDRS/Fe_band.kpt diff --git a/datasets/Fe_soc/reference/MDRS/Fe_band.labelinfo.dat b/datasets/Fe_soc/outputs/MDRS/Fe_band.labelinfo.dat similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_band.labelinfo.dat rename to datasets/Fe_soc/outputs/MDRS/Fe_band.labelinfo.dat diff --git a/datasets/Fe_soc/reference/MDRS/Fe_tb.dat b/datasets/Fe_soc/outputs/MDRS/Fe_tb.dat similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_tb.dat rename to datasets/Fe_soc/outputs/MDRS/Fe_tb.dat diff --git a/datasets/Fe_soc/reference/MDRS/Fe_wsvec.dat b/datasets/Fe_soc/outputs/MDRS/Fe_wsvec.dat similarity index 100% rename from datasets/Fe_soc/reference/MDRS/Fe_wsvec.dat rename to datasets/Fe_soc/outputs/MDRS/Fe_wsvec.dat diff --git a/datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_x.py b/datasets/Fe_soc/outputs/MDRS/postw90/Fe-bands+curv_x.py similarity index 100% rename from datasets/Fe_soc/reference/MDRS/postw90/Fe-bands+curv_x.py rename to 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rename to datasets/graphene/inputs/qe/run.sh diff --git a/datasets/graphene/generator/qe/scf.in b/datasets/graphene/inputs/qe/scf.in similarity index 100% rename from datasets/graphene/generator/qe/scf.in rename to datasets/graphene/inputs/qe/scf.in diff --git a/datasets/graphene/reference/graphene.dis.amn b/datasets/graphene/outputs/graphene.dis.amn similarity index 100% rename from datasets/graphene/reference/graphene.dis.amn rename to datasets/graphene/outputs/graphene.dis.amn diff --git a/datasets/graphene/reference/graphene.nnkp b/datasets/graphene/outputs/graphene.nnkp similarity index 100% rename from datasets/graphene/reference/graphene.nnkp rename to datasets/graphene/outputs/graphene.nnkp diff --git a/datasets/graphene/reference/graphene_00001.xsf b/datasets/graphene/outputs/graphene_00001.xsf similarity index 100% rename from datasets/graphene/reference/graphene_00001.xsf rename to datasets/graphene/outputs/graphene_00001.xsf diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index a9500948d7db5c12752be7a9d9d7472349834043..2d8da9ebf56b682eddf1e54bb5de90a1f48fc813 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -47,9 +47,9 @@ We actively welcome your pull requests: physical results. The `prefix` of the files (i.e. `prefix.amn`/`prefix.mmn`) should be the same as the folder name, to allow easy loading of the dataset by `Wannier.jl` (the function `Wannier.Datasets.load_dataset`) -3. Make sure the original input files are committed in a `generator` subfolder, +3. Make sure the original input files are committed in a `inputs` subfolder, so we can always reproduce the results on different machines. -4. (Optional) put useful reference files in a `reference` subfolder +4. (Optional) put useful reference files in a `outputs` subfolder 5. Always `git rebase` your branch on top of the latest `main` branch, so that we can merge your PR without ugly :worried: merge commits. Otherwise, we will rebase explicitly your branch when merging.