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beauty:2020:tasks [2020/12/08 20:37] – [The following assignment list is the one of the 2018 beautification, to be upgraded.] Xavier Gonzebeauty:2020:tasks [2020/12/20 12:06] (current) – [Assignment list] Marc Torrent
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 all tutorials should be upgraded to use recommended ABINIT pseudopotentials, if possible. all tutorials should be upgraded to use recommended ABINIT pseudopotentials, if possible.
 This means first looking at the current state of the tutorial, This means first looking at the current state of the tutorial,
- taking appropriate pseudopotentials from the pseudodojo, upgrading  + then, in the input file, replacing old pseudopotentials by those downloaded from the pseudodojo (already stored in tests/Psps_for_tests), upgrading  
-the input files for the tests, the corresponding output reference files, and then +the input files for the tests, upgrading the corresponding output reference files (optional at this stage),  
-upgrading the tutorial itself (in particular checking whether it still makes sense, but also upgrading the excerpts from the output file),  +then run on the whole test farm, and possibly upgrade again the output reference files, and adjust the tolerances  ! 
-finally run on the whole test farm, and possibly adjust the tolerances  !+Finally, 
 +upgrading the tutorial itsel, that is, checking whether it still makes sense, but also upgrading the excerpts from the output file, 
  
 In the following table, the list of tutorials (actually, the list of *.md files in doc/tutorial) is given, with the  In the following table, the list of tutorials (actually, the list of *.md files in doc/tutorial) is given, with the 
-list of pseudopotentials currently used (see the directories tests/*), and whether they are obsolete or not.+list of pseudopotentials currently used (see the files and subdirectories in tests/Psps_for_tests), and whether they are obsolete or not.
  
-The second table makes the most obvious proposal for the replacement of obsolete pseudopotentials. However, very often, the number of explicitly treated valence electrons is increased, with increase of CPU time (and obviously larger modification of the input and output files). The increase of CPU time might be acceptable, as the speed of the processors has largely increased since the very beginning of the tutorials, but this should be checked... If the increase in CPU time is very large, some other remplacement should be found, or possibly the original pseudopotentials should be retained, but adequate warning should be written. Also, many tutorials were made with LDA. The new pseudos might not be available with a LDA version, so that one should switch to PBE.+The second table makes the most obvious proposal for the replacement of obsolete pseudopotentials. However, very often, the number of explicitly treated valence electrons is increased, with probable increase of CPU time (and obviously larger modification of the input and output files). The increase of CPU time might be acceptable, as the speed of the processors has largely increased since the very beginning of the tutorials, but this should be checked... If the increase in CPU time is very large, some other remplacement should be found, or possibly the original pseudopotentials should be retained, but adequate warning should be written. Also, many tutorials were made with LDA. The new pseudos might not be available with a LDA version, so that one should switch to PBE.
  
-==== The following assignment list is the one of the 2018 beautification, to be upgraded. ====+==== Assignment list ====
  
  
-^ Filename                 ^ Assignement         ^ Pseudos ^ Comments ? ^ Done ?       ^ +^ Filename                 ^ Assignement         ^ Pseudos ^ Comments ? ^ 
-^ ^    ^ CURRENT ^  ^ (Y=YES) ^ +^ ^    ^ CURRENT ^  ^ 
-^ ^   ^ ^ ^ ^ +| base1.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  | 
-| base1.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  |  | +| base2.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  | 
-| base2.md | XGonze | PseudosGTH_pwteter/01h.pspgth |  |  | +| base3.md | MCote | PseudosTM_pwteter/14si.pspnc |  | 
-| base3.md | MCote | PseudosTM_pwteter/14si.pspnc |  |  | +| base4.md | MCote | 13al.981214.fhi |  | 
-| base4.md | MCote | 13al.981214.fhi |  |  | +| basepar.md | BGuster | PseudosHGH_pwteter/82pb.4.hgh |  | 
-| basepar.md | BGuster | PseudosHGH_pwteter/82pb.4.hgh |  |  | +|   |   | PseudosHGH_pwteter/26fe.8.hgh |  | 
-|   |   | PseudosHGH_pwteter/26fe.8.hgh |  |  | +| bse.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  | 
-| bse.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  |  | +| depes.md | SPonce | PseudosTM_pwteter/6c.pspnc |  | 
-| depes.md | SPonce | PseudosTM_pwteter/6c.pspnc |  |  | +| dftu.md | BAmadon | <color green>Already from Pseudodojo</color> |  | 
-| dftu.md | BAmadon | <color green>Already from Pseudodojo</color> |  |  | +| dmft.md (tutoparal) | OGingras | 8o.paw |  | 
-| dmft.md (tutoparal) | OGingras | 8o.paw |  |  | +|  |  | 8o.2.paw |  | 
-|  |  | 8o.2.paw |  |  | +|  |  | 23v.paw |  | 
-|  |  | 23v.paw |  |  | +|  |  | 38sr.paw |  | 
-|  |  | 38sr.paw |  |  | +| elastic.md | BvTroeye | PseudosTM_pwteter/13al.pspnc |  | 
-| elastic.md | BvTroeye | PseudosTM_pwteter/13al.pspnc |  |  | +|   |   | PseudosTM_pwteter/33as.pspnc |  | 
-|   |   | PseudosTM_pwteter/33as.pspnc |  |  | +| eph.md | MVerstra | 13al.981214.fhi |  | 
-| eph.md | MVerstra | 13al.981214.fhi |  |  | +| eph4isotc.md | MGiantomassi| PseudosTM_pwteter/12mg.pspnc |  | 
-| eph4isotc.md | MGiantomassi| PseudosTM_pwteter/12mg.pspnc |  |  | +|  |  | 05b.soft_tm |  | 
-|  |  | 05b.soft_tm |  |  | +| eph4mob.md | MGiantomassi | 13al.981214.fhi |  | 
-| eph4mob.md | MGiantomassi | 13al.981214.fhi |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +| eph4zpr.md |MGiantomassi |  |  | 
-| eph4zpr.md |MGiantomassi |  |  |  | +| eph_intro.md |MGiantomassi |  |  | 
-| eph_intro.md |MGiantomassi |  |  |  | +| ffield.md | JZwanziger | PseudosTM_pwteter/13al.pspnc |  | 
-| ffield.md | JZwanziger | PseudosTM_pwteter/13al.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +| fold2bloch.md | BvTroeye | H-LDA-uspp.paw |  | 
-| fold2bloch.md | BvTroeye | H-LDA-uspp.paw |  |  | +| gw1.md | FBruneval | PseudosTM_pwteter/14si.pspnc |  | 
-| gw1.md | FBruneval | PseudosTM_pwteter/14si.pspnc |  |  | +| gw2.md | FBruneval | 13al.981214.fhi |  | 
-| gw2.md | FBruneval | 13al.981214.fhi |  |  | +| <color green>lattice_model.md</color> | MSchmitt | <color green>(no pseudos in multibinit)</color> |  | 
-| <color green>lattice_model.md</color> | MSchmitt | <color green>(no pseudos in multibinit)</color> |  |  | +| longwave (no md yet) |  | 14si.fhi |  | 
-| longwave (no md yet) |  | 14si.fhi |  |  | +|  |  | 31-Ga.LDA.fhi |  | 
-|  |  | 31-Ga.LDA.fhi |  |  | +|  |  | 15-P.LDA.fhi |  | 
-|  |  | 15-P.LDA.fhi |  |  | +| nlo.md | LBaguet | PseudosTM_pwteter/13al.pspnc |  |
-| nlo.md | LBaguet | PseudosTM_pwteter/13al.pspnc |  |  |+
 |  |  | PseudosTM_pwteter/33as.pspnc | |  |  | PseudosTM_pwteter/33as.pspnc |
-| nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit |  | <color green>Not to be changed !</color> | +| nuc.md | JZwanziger | Si.GGA-PBE-rpaw-1.55.abinit | <color green>Not to be changed !</color> | 
-|  |  | O.GGA-PBE-rpaw-1.45.abinit |  | <color green>Not to be changed !</color> | +|  |  | O.GGA-PBE-rpaw-1.45.abinit | <color green>Not to be changed !</color> | 
-|  |  | O-GGA-PBE-rpaw-1.41.abinit |  | <color green>Not to be changed !</color> | +|  |  | O-GGA-PBE-rpaw-1.41.abinit | <color green>Not to be changed !</color> | 
-|  |  | Sn-GGA-PBE-rpaw-2.70.abinit |  | <color green>Not to be changed !</color> | +|  |  | Sn-GGA-PBE-rpaw-2.70.abinit | <color green>Not to be changed !</color> | 
-| optic.md | FGoudreault | PseudosTM_pwteter/31ga.pspnc |  |  |+| optic.md | FGoudreault | PseudosTM_pwteter/31ga.pspnc |  |
 |  |  | PseudosTM_pwteter/33as.pspnc | |  |  | PseudosTM_pwteter/33as.pspnc |
-| paral_dfpt.md | XGonze | 56ba.psp_mod |  |  | +| paral_dfpt.md | XGonze | 56ba.psp_mod |  | 
-| | | 22ti.psp_mod | |  | +| | | 22ti.psp_mod | | 
-| | | 8o.psp_mod | |  | +| | | 8o.psp_mod | | 
-| paral_gspw.md | JBieder | PseudosTM_pwteter/79au.pspnc |  |  | +| paral_gspw.md | JBieder | PseudosTM_pwteter/79au.pspnc |  | 
-| paral_gswvl.md | MTorrent | B-q3 |  |  | +| paral_gswvl.md | MTorrent | B-q3 | | 
-|  |  | C-q4 |  |  | +|  |  | C-q4 | | 
-|  |  | H-q1 |  |  | +|  |  | H-q1 | | 
-| paral_images.md | JBieder |  |  |  | +| paral_images.md | JBieder |  |  | 
-| paral_mbt.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  |  | +| paral_mbt.md | Wei Chen | PseudosTM_pwteter/14si.pspnc |  | 
-| | | PseudosTM_pwteter/8o.pspnc | | | +| | | PseudosTM_pwteter/8o.pspnc | | 
-| paral_moldyn.md | JBieder | PseudosTM_pwteter/13al.pspnc |  |  | +| paral_moldyn.md | JBieder | PseudosTM_pwteter/13al.pspnc |  | 
-| paw1.md | MTorrent | PseudosTM_pwteter/6c.pspnc |  |  | +| paw1.md | MTorrent | PseudosTM_pwteter/6c.pspnc |  | 
-|  |  | C.LDA_PW-JTH.xml |  |  | +|  |  | C.LDA_PW-JTH.xml |  | 
-| paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml |  | <color green>Not to be changed !</color> | +| paw2.md | MTorrent | Ni.GGA-PBE-paw.bloechl.xml | <color green>Not to be changed !</color> | 
-|  |  | Ni.GGA-PBE-paw.rrkj.xml |  | <color green>Not to be changed !</color> | +|  |  | Ni.GGA-PBE-paw.rrkj.xml | <color green>Not to be changed !</color> | 
-| paw3.md | MTorrent |  |  |  | +| paw3.md | MTorrent |  |  | 
-| positron.md | MTorrent | Si.LDA-PW-paw.abinit |  | <color green>Not to be changed !</color>  | +| positron.md | MTorrent | Si.LDA-PW-paw.abinit | <color blue>Replaced by pseudo dojo !</color> | 
-|  |  | Si.12el.LDA-PW-paw.abinit |  | <color green>Not to be changed !</color> | +|  |  | Si.12el.LDA-PW-paw.abinit | <color green>Not to be changed !</color> | 
-| rf1.md | ONadeau | 13al.981214.fhi |  |  | +| rf1.md | ONadeau | 13al.981214.fhi |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-| rf2.md | ONadeau | 13al.981214.fhi |  |  | +| rf2.md | ONadeau | 13al.981214.fhi |  | 
-|  |  | PseudosTM_pwteter/33as.pspnc |  |  | +|  |  | PseudosTM_pwteter/33as.pspnc |  | 
-| spin.md | EBousquet | PseudosTM_pwteter/26fe.pspnc |  |  | +| spin.md | EBousquet | PseudosTM_pwteter/26fe.pspnc |  | 
-|  |  | PseudosHGH_pwteter/73ta.13.hgh |  |  | +|  |  | PseudosHGH_pwteter/73ta.13.hgh |  | 
-|  |  | 83bi.paw |  |  | +|  |  | 83bi.paw |  | 
-| <color green>spin_model.md</color> | HeXu | <color green>(no pseudos in multibinit)</color> |  |  | +| <color green>spin_model.md</color> | HeXu | <color green>(no pseudos in multibinit)</color> |  | 
-| string (see paral_images) | | 8o_hard.paw | | | +| string (see paral_images) | | 8o_hard.paw | | 
-| | | 7n.paw | | | +| | | 7n.paw | | 
-| | | 1h.paw | | | +| | | 1h.paw | | 
-| tddft.md | XGonze | PseudosHGH_pwteter/7n.5.hgh |  |  | +| tddft.md | XGonze | PseudosHGH_pwteter/7n.5.hgh |  | 
-| ucalc_crpa.md | ROuterovich  | 38sr.paw |  |  | +| ucalc_crpa.md | ROuterovich  | 38sr.paw |  | 
-|  |  | 23v.paw |  |  | +|  |  | 23v.paw |  | 
-|  |  | 8o.paw |  |  | +|  |  | 8o.paw |  | 
-| udet.md | BAmadon | <color green>Already from Pseudodojo</color> |  |  | +| udet.md | BAmadon | <color green>Already from Pseudodojo</color> |  | 
-| wannier90.md | BAmadon | PseudosTM_pwteter/14si.pspnc |  |  | +| wannier90.md | BAmadon | PseudosTM_pwteter/14si.pspnc |  | 
-|  |  | Si-LDA.paw |  |  | +|  |  | Si-LDA.paw |  | 
-|  |  | PseudosTM_pwteter/1h.pspnc |  |  | +|  |  | PseudosTM_pwteter/1h.pspnc |  | 
-^ ^ ^ ^ ^ ^+^ ^ ^ ^ ^
 ==== Tentative translation table, from current to new pseudopotentials ==== ==== Tentative translation table, from current to new pseudopotentials ====
  
  
 ^ Pseudos ^ Nval      ^ Pseudos ^ Nval      ^ Ecut  ^ Comments ...  ^        ^ Pseudos ^ Nval      ^ Pseudos ^ Nval      ^ Ecut  ^ Comments ...  ^       
-^ CURRENT ^   ^ FUTURE ... ? ^  ^ (recomm) ^ ^ +^ CURRENT ^   ^ PROPOSAL ^  ^ (recomm) ^ ^ 
-^   ^  ^ TO BE CONFIRMED ! ^  ^  ^ ^+^   ^  ^ (try, and see whether OK) ^  ^  ^ ^
 | PseudosGTH_pwteter/01h.pspgth | 1 | Pseudodojo_nc_sr_04_pw_stan*/H.psp8 | 1 | 31 |Ecut too high ?! Check CPU time |  | PseudosGTH_pwteter/01h.pspgth | 1 | Pseudodojo_nc_sr_04_pw_stan*/H.psp8 | 1 | 31 |Ecut too high ?! Check CPU time | 
 | PseudosHGH_pwteter/7n.5.hgh | 5 | Pseudodojo_nc_sr_04_pw_stan*/N.psp8 | 5 | 36 | Ecut too high ?! Check CPU time |  | PseudosHGH_pwteter/7n.5.hgh | 5 | Pseudodojo_nc_sr_04_pw_stan*/N.psp8 | 5 | 36 | Ecut too high ?! Check CPU time | 
Line 142: Line 142:
 | O.GGA-PBE-rpaw-1.45.abinit   | 6 |  |  |  | <color green>Not to be changed !</color> | | O.GGA-PBE-rpaw-1.45.abinit   | 6 |  |  |  | <color green>Not to be changed !</color> |
 | Si-LDA.paw   | 4 | Pseudodojo_paw_pw*/Si.xml| 4 | 10 |  | | Si-LDA.paw   | 4 | Pseudodojo_paw_pw*/Si.xml| 4 | 10 |  |
-| Si.LDA-PW-paw.abinit   | 4 |  |  |  | <color green>Not to be changed !</color> | +| Si.LDA-PW-paw.abinit   | 4 | Pseudodojo_paw_pw*/Si.xml |  |  | <color blue>MT changed it!</color> | 
-| Si.12el.LDA-PW-paw.abinit    | 12 | |   |  | <color green>Not to be changed !</color> |+| Si.12el.LDA-PW-paw.abinit    | 12 | <color blue>Re-generated from Pseudodojo_paw_pw*/Si.xml (just adding 8 el)!</color>|   |  |  |
 | Si.GGA-PBE-rpaw-1.55.abinit   | 4 | |   |  | <color green>Not to be changed !</color> | | Si.GGA-PBE-rpaw-1.55.abinit   | 4 | |   |  | <color green>Not to be changed !</color> |
 | Ni.GGA-PBE-paw.bloechl.xml   | 10 | |   |  |<color green>Not to be changed !</color> | | Ni.GGA-PBE-paw.bloechl.xml   | 10 | |   |  |<color green>Not to be changed !</color> |
 | Ni.GGA-PBE-paw.rrkj.xml    | 10   | |   |  |<color green>Not to be changed !</color> | | Ni.GGA-PBE-paw.rrkj.xml    | 10   | |   |  |<color green>Not to be changed !</color> |
 | Sn-GGA-PBE-rpaw-2.70.abinit   | 4 |  |  |  | <color green>Not to be changed !</color>| | Sn-GGA-PBE-rpaw-2.70.abinit   | 4 |  |  |  | <color green>Not to be changed !</color>|
beauty/2020/tasks.1607456232.txt.gz · Last modified: 2020/12/08 20:37 by Xavier Gonze