Add new pseudo for F with PW, generate psml and upf version with md5 …

…for website
abinit · Dec 1, 2020 · 9683112 · 9683112
1 parent 9b5bffb
commit 9683112
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diff --git a/pbesol_std_pseudos_v0.3.djson b/pbesol_std_pseudos_v0.3.djson
diff --git a/pseudo_dojo/core/dojoreport.py b/pseudo_dojo/core/dojoreport.py
@@ -778,6 +778,16 @@ def check(self, check_trials=None):
         #        if ecut not in global_ecuts:
         #            app("%s: ecut %s is not in the global list" % (trial, ecut))
 
+        if "hints" not in self:
+            app("hints are missing")
+        else:
+            for acc in ["low", "normal", "high"]:
+                assert self["hints"][acc]["ecut"] > 0
+
+        for k in ("md5", "md5_upf", "md5_psml"):
+            if k not in self:
+                app("%s not djrepo" % k)
+
         return "\n".join(errors)
 
     ##################

diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.djrepo b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.djrepo
@@ -135025,6 +135025,8 @@ null
 }
 },
 "md5": "53ab11fe04ac71fcc22ec5ee923fe5e7",
+"md5_psml": "d4b60f39a8407acbbdee84c8cda2739f",
+"md5_upf": "386bb8fa6a038303dc704534fe2404c8",
 "phgamma": {
 "40.0": {
 "asr2_phfreqs_mev": [

diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.psml b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.psml
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.upf b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp-high.upf
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.djrepo b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.djrepo
@@ -135025,6 +135025,8 @@ null
 }
 },
 "md5": "bf8d180af38a5ba877023b3006c49c10",
+"md5_psml": "4f5adc918c75ab5d903020b068cc33e0",
+"md5_upf": "68ba37d8a77f02e466392996cd3f0968",
 "phgamma": {
 "36.0": {
 "asr2_phfreqs_mev": [

diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.psml b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.psml
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.upf b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Co/Co-sp.upf
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.djrepo b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.djrepo
@@ -138945,6 +138945,8 @@ null
 }
 },
 "md5": "2365bf3785702ed7e69a1417d00f47aa",
+"md5_psml": "4484ade46abc1f8b6ed7a96127cc66a0",
+"md5_upf": "6e1613574406d8442f3a0ce9c1d73f22",
 "phgamma": {
 "14.0": {
 "asr2_phfreqs_mev": [

diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.psml b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.psml
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.upf b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/Cs/Cs-sp.upf
diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/F/F.djrepo b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/F/F.djrepo
@@ -142711,6 +142711,8 @@ null
 }
 },
 "md5": "e7a8f1ed6708ad59e3d10d6acb85aa83",
+"md5_psml": "ebd125ade4a6c6c4d55fe47426f9f6a2",
+"md5_upf": "3dea638f9c9153f3282cad43c3474f58",
 "phgamma": {
 "30.0": {
 "asr2_phfreqs_mev": [

diff --git a/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/F/F_regen_with_PW/F.in b/pseudo_dojo/pseudos/ONCVPSP-PW-PDv0.4/F/F_regen_with_PW/F.in
@@ -0,0 +1,25 @@
+# atsym z nc nv iexc psfile
+F 9 1 2 -001012 both
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 5.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.3 0.0 4 8 8.6
+1 1.45 0.0 4 8 9.0
+2 1.6 0.2 4 8 5.8
+# lloc lpopt rc5 dvloc0
+4 5 0.95 0.0
+# l nproj debl
+0 2 1.5
+1 2 1.5
+2 1 2.0
+# icmod fcfact rcfact
+3 2.5 1.85
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0