CENSO 2.1 (#60)

* prepare reload capability

* reload capability

* tm proc basic setup

* tm proc basic setup

* tm prep almost done

* sm/prog compatibility check

* settings case insensitive

* tm solvation cosmo + dcosmors done, cosmors basics

* optimization additional sort

* cosmors gsolv calculation basics

* tm gsolv sp calls

* change on how to copy mo

* turbomole single-point

* cosmors done

* tm xtb_opt done

* tm nmr done

* property calculations boilerplate class

* cosmors gsolv calculation done

* property boilerplate

* hopefully removed all faulty format strings

* fixed missing tm import

* next try

* next try 2

* fixed cml parser

* parallel call fix

* loglevel setting cml

* proper environment variable setting (no strings allowed)

* fixed missing cefine call

* fixed outdated code?

* fixed usage of 'solvent'

* fixed solvation in tm prep

* tm cefine prep change

* formatting

* formatting again

* log level adjustable via cml

* cefine fix?

* added basis lookup for turbomole

* tm encoding

* cefine proper error handling

* subprocess error reraise + removed tm file encoding

* coord file generation order fix

* turbomole gcp + d4 bug avoided

* turbomole gcp + d4 bug avoided for real now

* r2scan-3c turbomole grid fix

* tm solv prep missing newlines fix

* tm copy mo moved before prep

* tm xtbopt fixed

* new handling for solvent and dfa availability check

* small fix 1

* small fix 2

* small fix 3

* small fix 4

* small fix 5

* small fix 6

* small fix 7

* 'legacy' load balancing for using tm

* part json dump contains part name

* read_output reads new jsons correctly

* read_output error fixed

* small fix

* small fix 2

* improved _set_energy for property_calculator

* tm nmr prep fix

* tm nmr nucsel fix

* tm gcp+d4 bug switching disp/gcp off decision

* typo fix

* nmr grid settings fix

* cosmors redone

* copy_mo/prep order never violated (hopefully)

* write_results for screening fixed when using gsolv

* screening fixes

* better check for explicit gsolv inclusion

* screening refienement writeresults final fix

* small fix

* fixed dummy functionality + not available for tm

* tm nmr fconly

* finalized basic tm implementation

* small fix

src/censo/assets/censo_dfa_settings.json

@@ -1,13 +1,9 @@
 {
   "composite_method_basis": {
     "pbeh-3c": "def2-mSVP",
-    "pbeh3c": "def2-mSVP",
     "b97-3c": "def2-mTZVP",
-    "b973c": "def2-mTZVP",
-    "hf3c": "minix",
     "hf-3c": "minix",
-    "r2scan-3c": "def2-mTZVPP",
-    "r2scan3c": "def2-mTZVPP"
+    "r2scan-3c": "def2-mTZVPP"
   },
   "relay_functionals": {
     "pbe": "pbe-d4",
@@ -23,9 +19,9 @@
   },
   "functionals": {
     "dummy": {
-      "tm": "",
-      "orca": "",
-      "disp": "",
+      "tm": null,
+      "orca": "dummy",
+      "disp": "dummy",
       "type": "dummy"
     },
     "pbeh-3c": {
@@ -96,7 +92,7 @@
     },
     "pbe-nl": {
       "tm": "pbe",
-      "orca": "",
+      "orca": null,
       "disp": "nl",
       "type": "gga"
     },
@@ -126,7 +122,7 @@
     },
     "tpss-nl": {
       "tm": "tpss",
-      "orca": "",
+      "orca": null,
       "disp": "nl",
       "type": "mgga"
     },
@@ -137,25 +133,25 @@
       "type": "mgga"
     },
     "tpssh-novdw": {
-      "tm": "",
+      "tm": null,
       "orca": "tpssh",
       "disp": "novdw",
       "type": "global_hybrid"
     },
     "tpssh-d3": {
-      "tm": "",
+      "tm": null,
       "orca": "tpssh",
       "disp": "d3",
       "type": "global_hybrid"
     },
     "tpssh-d3(0)": {
-      "tm": "",
+      "tm": null,
       "orca": "tpssh",
       "disp": "d3(0)",
       "type": "global_hybrid"
     },
     "tpssh-d4": {
-      "tm": "",
+      "tm": null,
       "orca": "tpssh",
       "disp": "d4",
       "type": "global_hybrid"
@@ -168,13 +164,13 @@
     },
     "b97-d3(0)": {
       "tm": "b97-d",
-      "orca": "",
+      "orca": null,
       "disp": "d3(0)",
       "type": "gga"
     },
     "kt1-novdw": {
       "tm": "kt1",
-      "orca": "",
+      "orca": null,
       "disp": "novdw",
       "type": "gga"
     },
@@ -210,7 +206,7 @@
     },
     "pbe0-nl": {
       "tm": "pbe0",
-      "orca": "",
+      "orca": null,
       "disp": "nl",
       "type": "global_hybrid"
     },
@@ -275,40 +271,41 @@
       "type": "rs_hybrid"
     },
     "wb97x-d3": {
-      "tm": "",
+      "tm": null,
       "orca": "wb97x-d3",
       "disp": "included",
       "type": "rs_hybrid"
     },
     "wb97x-d3bj": {
-      "tm": "",
+      "tm": null,
       "orca": "wb97x-d3bj",
       "disp": "included",
       "type": "rs_hybrid"
     },
     "wb97x-d4": {
-      "tm": "",
+      "tm": null,
       "orca": "wb97x-d4",
       "disp": "included",
       "type": "rs_hybrid"
     },
     "wb97m-v": {
-      "tm": "",
+      "tm": null,
       "orca": "wb97m-v",
       "disp": "included",
       "type": "rs_hybrid"
     },
     "dsd-blyp-d3": {
-      "tm": "",
+      "tm": null,
       "orca": "ri-dsd-blyp",
       "disp": "d3bj",
       "type": "double"
     },
     "dsd-pbep86-d3": {
-      "tm": "",
+      "tm": null,
       "orca": "dsd-pbep86",
       "disp": "d3bj",
       "type": "double"
     }
   }
 }
+