Transfer hpc.paw.xml PAW datafiles to Pseudodojo_paw_pw_stringent; document ; start to clean

developers/maintainers/change.sh

@@ -9,7 +9,7 @@ for file in "$@"
 do
  echo "working on $file"
  rm -f tmp.file 
- sed -e 's!mg.fc!DensityCore_pw/12-Mg.8.fc!' $file > tmp.file
+ sed -e 's!ti.hpc.paw.xml!Pseudodojo_paw_pw_stringent/Ti.xml!' $file > tmp.file
  echo "changes done "
  # put the modified file at the correct place
  mv tmp.file $file

tests/Psps_for_tests/DensityAtom_pw/README.md

@@ -0,0 +1,4 @@
+# Information about the atomic density files in this directory
+
+These files have been generated with pspxc 8, Perdew-Wang 1992.
+They have been downloaded from the page https://www.abinit.org/all_core_electron on 22 July 2020.

tests/Psps_for_tests/Pseudodojo_nc_sr_04_pbe_standard_psp8/README.md

@@ -0,0 +1,17 @@
+# Information about the pseudopotentials in this directory
+
+These pseudodojo NC-SR v0.4 pseudopotentials have the same characteristics:
+
+* Same pseudopotential generator (ONCVPSP-3.3.0)
+
+* Same pseudopotential format (pspcod 8)
+
+* Same exchange-correlation functional (pspxc 11 , PBE - Perdew-Burke-Ernzerhof)
+
+* Standard accuracy
+
+They have been downloaded on July 21, 2020 from the page http://www.pseudo-dojo.org/, with the settings
+NC SR (ONCVPSP v0.4), PBE, standard, psp8
+
+
+

tests/Psps_for_tests/Pseudodojo_paw_pbe_standard/README.md

@@ -0,0 +1,17 @@
+# Information about the pseudopotentials in this directory
+
+These JTH v1.0 pseudopotentials have the same characteristics:
+
+* Same pseudopotential generator (Atompaw 4.0.0.12)
+
+* Same pseudopotential format (XML for PAW)
+
+* Same exchange-correlation functional (pspxc 11 , PBE - Perdew-Burke-Ernzerhof)
+
+* Standard accuracy
+
+They have been downloaded on July 21, 2020 from the page http://www.pseudo-dojo.org/, with the settings
+PAW (JTH v1.0), LDA, standard, xml
+
+
+

tests/Psps_for_tests/Pseudodojo_paw_pw_standard/README.md

@@ -0,0 +1,17 @@
+# Information about the pseudopotentials in this directory
+
+These JTH v1.0 pseudopotentials have the same characteristics:
+
+* Same pseudopotential generator (Atompaw 4.0.0.12)
+
+* Same pseudopotential format (XML for PAW)
+
+* Same exchange-correlation functional (pspxc 7 , Perdew-Wang 1992)
+
+* Standard accuracy
+
+They have been downloaded on July 21, 2020 from the page http://www.pseudo-dojo.org/, with the settings
+PAW (JTH v1.0), LDA, standard, xml
+
+
+

tests/Psps_for_tests/Pseudodojo_paw_pw_stringent/README.md

@@ -0,0 +1,17 @@
+# Information about the pseudopotentials in this directory
+
+These JTH v1.0 pseudopotentials have the same characteristics:
+
+* Same pseudopotential generator (Atompaw 4.0.0.12)
+
+* Same pseudopotential format (XML for PAW)
+
+* Same exchange-correlation functional (pspxc 7 , Perdew-Wang 1992)
+
+* Stringent accuracy
+
+They have been downloaded on July 21, 2020 from the page http://www.pseudo-dojo.org/, with the settings
+PAW (JTH v1.0), LDA, stringent, xml
+
+
+

tests/hpc/Input/t03.in

@@ -101,7 +101,7 @@ xred
 #%% [setup]
 #%% executable = abinit
 #%% [files]
-#%% psp_files = ba.hpc.paw.xml, ti.hpc.paw.xml, o.hpc.paw.xml
+#%% psp_files = Pseudodojo_paw_pw_stringent/Ba.xml, Pseudodojo_paw_pw_stringent/Ti.xml, Pseudodojo_paw_pw_stringent/O.xml
 #%% [paral_info]
 #%% nprocs_to_test = 32, 64, 128
 #%% max_nprocs = 128