Convert angstrom to bohr for qcschema (#657)

Co-authored-by: Adam Grofe <[email protected]>

Author: adam-grofe

azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py

@@ -195,14 +195,15 @@ def _xyz_to_qcschema_mol(self, file_data: str ) -> Dict[str, Any]:
             "geometry": [],
             "symbols": [],
         }
+        bohr_to_angstrom = 0.52917721092
         for line in lines:
             if line:
                 elements = line.split()
                 if len(elements) < 4:
                     raise ValueError("Invalid xyz format.")
                 symbol, x, y, z = elements
                 mol["symbols"].append(symbol)
-                mol["geometry"] += [float(x), float(y), float(z)]
+                mol["geometry"] += [float(x)/bohr_to_angstrom, float(y)/bohr_to_angstrom, float(z)/bohr_to_angstrom]
             else:
                 break
 

azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml

@@ -1,185 +1,185 @@
 - initial_molecule:
     geometry:
-    - 97.8739
-    - 103.017
-    - 100.816
-    - 98.1286
-    - 103.038
-    - 99.8488
-    - 97.1738
-    - 102.317
-    - 100.96
-    - 100.645
-    - 100.169
-    - 95.8915
-    - 101.491
-    - 100.305
-    - 96.4062
-    - 99.8887
-    - 100.618
-    - 96.3678
-    - 99.814
-    - 100.835
-    - 101.232
-    - 99.3292
-    - 99.9768
-    - 101.063
-    - 99.1516
-    - 101.561
-    - 101.414
-    - 98.804
-    - 98.5122
-    - 97.7581
-    - 99.7821
-    - 98.6469
-    - 97.9167
-    - 98.4218
-    - 99.3265
-    - 97.3213
-    - 100.747
-    - 100.164
-    - 103.736
-    - 100.658
-    - 100.628
-    - 102.855
-    - 100.105
-    - 99.3986
-    - 103.776
-    - 98.0703
-    - 98.5169
-    - 100.438
-    - 97.1728
-    - 98.8786
-    - 100.69
-    - 98.194
-    - 98.5922
-    - 99.4481
-    - 98.548
-    - 101.265
-    - 97.2486
-    - 98.6889
-    - 102.14
-    - 97.711
-    - 97.9199
-    - 101.391
-    - 96.4808
-    - 103.898
-    - 98.4279
-    - 99.9845
-    - 103.015
-    - 98.6549
-    - 99.5737
-    - 104.128
-    - 97.4773
-    - 99.7761
-    - 99.1666
-    - 96.4421
-    - 101.723
-    - 98.8432
-    - 97.2066
-    - 101.166
-    - 99.6439
-    - 95.7837
-    - 101.141
-    - 102.891
-    - 100.842
-    - 97.4776
-    - 103.837
-    - 100.662
-    - 97.2097
-    - 102.868
-    - 101.166
-    - 98.4234
-    - 96.2272
-    - 100.99
-    - 101.698
-    - 96.1488
-    - 100.422
-    - 102.517
-    - 95.3136
-    - 101.237
-    - 101.375
-    - 98.8648
-    - 98.2225
-    - 103.917
-    - 98.9498
-    - 97.463
-    - 103.272
-    - 99.0548
-    - 97.8964
-    - 104.843
-    - 104.578
-    - 100.035
-    - 101.952
-    - 104.419
-    - 101.011
-    - 101.802
-    - 104.206
-    - 99.5149
-    - 101.184
-    - 102.429
-    - 104.06
-    - 101.348
-    - 101.757
-    - 103.665
-    - 101.974
-    - 102.209
-    - 105.021
-    - 101.185
-    - 98.7082
-    - 103.752
-    - 98.2443
-    - 98.3971
-    - 104.234
-    - 97.4254
-    - 99.5985
-    - 104.111
-    - 98.5244
-    - 95.6303
-    - 99.9966
-    - 98.2454
-    - 96.5404
-    - 100.41
-    - 98.2689
-    - 94.9829
-    - 100.638
-    - 97.8345
-    - 102.36
-    - 101.551
-    - 99.9645
-    - 102.675
-    - 102.37
-    - 100.444
-    - 101.556
-    - 101.18
-    - 100.43
-    - 101.836
-    - 97.4467
-    - 102.11
-    - 100.86
-    - 97.3974
-    - 101.898
-    - 101.991
-    - 97.1334
-    - 103.047
-    - 101.665
-    - 98.3161
-    - 98.3194
-    - 101.904
-    - 99.2338
-    - 98.002
-    - 102.224
-    - 97.6409
-    - 97.8377
-    - 99.9847
-    - 103.272
-    - 102.307
-    - 99.6407
-    - 103.104
-    - 103.231
-    - 99.2165
-    - 103.453
-    - 101.693
+    - 184.9548657430684
+    - 194.67391617431898
+    - 190.5146289741513
+    - 185.43617898699515
+    - 194.71360042293483
+    - 188.68688586647195
+    - 183.6318684832604
+    - 193.35110788712342
+    - 190.78674953608865
+    - 190.19148580685064
+    - 189.29197617155768
+    - 181.20867267373063
+    - 191.7901941082327
+    - 189.54897892449856
+    - 182.18131471004426
+    - 188.7622859388421
+    - 190.1404632014874
+    - 182.10874922686097
+    - 188.62112339733707
+    - 190.550533770518
+    - 191.30075504197035
+    - 187.70498417214793
+    - 188.92877081041627
+    - 190.98139132691887
+    - 187.3693688124252
+    - 191.92247493695226
+    - 191.64468519664118
+    - 186.71250001152637
+    - 186.1610779283783
+    - 184.73603545784377
+    - 188.56084113396346
+    - 186.41562403735722
+    - 185.0357460211998
+    - 185.99024668671763
+    - 187.6998819116116
+    - 183.91060308663376
+    - 190.38423787155628
+    - 189.28252754093486
+    - 196.03262925788127
+    - 190.21605224647
+    - 190.15936046273305
+    - 194.36778054213946
+    - 189.17103369958554
+    - 187.83613116519277
+    - 196.10821830286386
+    - 185.326007953933
+    - 186.16995964116376
+    - 189.80031249906568
+    - 183.62997875713583
+    - 186.85347358041895
+    - 190.27652348245607
+    - 185.55976707554169
+    - 186.3122560183435
+    - 187.92967260835871
+    - 186.22873012363772
+    - 191.36311600408098
+    - 183.77321999737788
+    - 186.49499253458893
+    - 193.01662636307543
+    - 184.64702935737677
+    - 185.0417931447984
+    - 191.6012214957762
+    - 182.32228827893684
+    - 196.3387648900608
+    - 186.00177401607743
+    - 188.94332170157543
+    - 194.67013672206986
+    - 186.43074184635373
+    - 188.1670222096041
+    - 196.77340189871077
+    - 184.20540036206592
+    - 188.54950277721608
+    - 187.39771470429366
+    - 182.24915587791614
+    - 192.22861056913177
+    - 186.78657727560932
+    - 183.69385150014614
+    - 191.17603311774906
+    - 188.29968098354857
+    - 181.0049601975025
+    - 191.12878996463493
+    - 194.43581068262378
+    - 190.56376185338996
+    - 184.20596727990326
+    - 196.22349159646234
+    - 190.22361115096828
+    - 183.69970965113228
+    - 194.39234698175878
+    - 191.17603311774906
+    - 185.99327024851692
+    - 181.84305373374713
+    - 190.8434413198256
+    - 192.18136741601765
+    - 181.6948992055812
+    - 189.77007688107264
+    - 193.72905311203644
+    - 180.11659994634448
+    - 191.31020367259316
+    - 191.57098587778316
+    - 186.82739535989992
+    - 185.61362427009178
+    - 196.37466968642755
+    - 186.98802208048795
+    - 184.17837727848462
+    - 195.15579633608309
+    - 187.1864433235673
+    - 184.9973845808711
+    - 198.1245560777748
+    - 197.62377865476503
+    - 189.03875287086595
+    - 192.6613578516572
+    - 197.32331220095918
+    - 190.88312556844147
+    - 192.37789893297244
+    - 196.92080053642684
+    - 188.05590631347968
+    - 191.21004818799122
+    - 193.56275721307472
+    - 196.64490052224033
+    - 191.5199632724199
+    - 192.292861257367
+    - 195.89845870303716
+    - 192.70293182639762
+    - 193.14701746567042
+    - 198.46092732794736
+    - 191.2119379141158
+    - 186.53146424879304
+    - 196.06286487587428
+    - 185.6548202996073
+    - 185.94357045144085
+    - 196.97371286791466
+    - 184.10732357620097
+    - 188.2138874174933
+    - 196.74127655459316
+    - 186.184132587098
+    - 180.71507620999424
+    - 188.96618738768268
+    - 185.65689899834433
+    - 182.43491595596092
+    - 189.74740016757787
+    - 185.7013075622716
+    - 179.49166751695083
+    - 190.1782577239787
+    - 184.88041053376057
+    - 193.43236611047973
+    - 191.9035776757066
+    - 188.90552717908412
+    - 194.02762983971772
+    - 193.4512633717254
+    - 189.81165085581307
+    - 191.9130263063294
+    - 191.20248928349298
+    - 189.78519469006918
+    - 192.44214962120765
+    - 184.14757474265423
+    - 192.95993457933847
+    - 190.59777692363215
+    - 184.05441124471318
+    - 192.55931264093067
+    - 192.73505717051523
+    - 183.55552354782796
+    - 194.7306079580559
+    - 192.11900645390702
+    - 185.7905026353511
+    - 185.79673873156216
+    - 192.57065099767806
+    - 187.52470429986445
+    - 185.19693965962517
+    - 193.17536335753888
+    - 184.51455955604476
+    - 184.88645765735916
+    - 188.94369964680035
+    - 195.15579633608309
+    - 193.3322106258778
+    - 188.29363385994995
+    - 194.83832234715615
+    - 195.0783175649759
+    - 187.49201203790946
+    - 195.49783676462934
+    - 192.17191878539484
     symbols:
     - O
     - H