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Added tests with new gaussian files
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@CalCraven
CalCraven committed Oct 9, 2023
1 parent 4bf05a3 commit c6d0deb
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Showing 42 changed files with 452 additions and 9 deletions.
4 changes: 2 additions & 2 deletions mosdef_dihedral_fit/tests/base_test.py
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Expand Up @@ -9,7 +9,7 @@ class BaseTest:
def initdir(self, tmpdir):
tmpdir.chdir()

def get_fn(pathname):
def get_fn(self, pathname):
"""Get test file path in test/files"""
current_path = pathlib.Path(__file__).parent.resolve()
return str(current_path / pathname)
return str(current_path / "files" / pathname)
40 changes: 40 additions & 0 deletions mosdef_dihedral_fit/tests/files/dihedral.txt
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# Scan of Total Energy
# X-Axis: Scan Coordinate
# Y-Axis: Total Energy (Hartree)
# X Y
-170.0 -79.2284584810
-160.0 -79.2276350548
-150.0 -79.2264707680
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-130.0 -79.2243392257
-120.0 -79.2239963440
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-80.0 -79.2276315942
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-50.0 -79.2284577649
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-10.0 -79.2243404876
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20.0 -79.2252587696
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40.0 -79.2276317493
50.0 -79.2284577902
60.0 -79.2287550076
70.0 -79.2284577870
80.0 -79.2276316437
90.0 -79.2264671464
100.0 -79.2252571148
110.0 -79.2243396623
120.0 -79.2239966359
130.0 -79.2243400256
140.0 -79.2252591195
150.0 -79.2264709151
160.0 -79.2276351404
170.0 -79.2284591083
-180.0 -79.2287549865
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.763665 -6e-06
2 No Show 2 C -0.0 -0.763665 -6e-06
3 No Show 3 H -1.012181 1.156071 -4e-06
4 No Show 4 H 0.505895 1.156447 0.876552
5 No Show 5 H 0.505848 1.156531 -0.876509
6 No Show 6 H 1.012181 -1.156071 -4e-06
7 No Show 7 H -0.505895 -1.156447 0.876552
8 No Show 8 H -0.505848 -1.156531 -0.876509
40 changes: 40 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral.txt
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# Scan of Total Energy
# X-Axis: Scan Coordinate
# Y-Axis: Total Energy (Hartree)
# X Y
-170.0 -79.2284584810
-160.0 -79.2276350548
-150.0 -79.2264707680
-140.0 -79.2252587144
-130.0 -79.2243392257
-120.0 -79.2239963440
-110.0 -79.2243396104
-100.0 -79.2252571229
-90.0 -79.2264671389
-80.0 -79.2276315942
-70.0 -79.2284577839
-60.0 -79.2287550063
-50.0 -79.2284577649
-40.0 -79.2276318383
-30.0 -79.2264681503
-20.0 -79.2252587599
-10.0 -79.2243404876
0.0 -79.2239966896
10.0 -79.2243404856
20.0 -79.2252587696
30.0 -79.2264681707
40.0 -79.2276317493
50.0 -79.2284577902
60.0 -79.2287550076
70.0 -79.2284577870
80.0 -79.2276316437
90.0 -79.2264671464
100.0 -79.2252571148
110.0 -79.2243396623
120.0 -79.2239966359
130.0 -79.2243400256
140.0 -79.2252591195
150.0 -79.2264709151
160.0 -79.2276351404
170.0 -79.2284591083
-180.0 -79.2287549865
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_1.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.763996 -0.002151 8.7e-05
2 No Show 2 C 0.763996 -0.002151 -8.7e-05
3 No Show 3 H -1.15725 0.08603 1.008021
4 No Show 4 H -1.151806 0.837419 -0.569753
5 No Show 5 H -1.162104 -0.910545 -0.439448
6 No Show 6 H 1.15725 0.08603 -1.008021
7 No Show 7 H 1.151806 0.837419 0.569753
8 No Show 8 H 1.162104 -0.910545 0.439448
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_10.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 -0.765139 0.002209
2 No Show 2 C -0.0 0.765139 0.002209
3 No Show 3 H 0.649567 -1.161366 0.776337
4 No Show 4 H -0.997167 -1.164704 0.152993
5 No Show 5 H 0.369649 -1.152432 -0.942586
6 No Show 6 H -0.649567 1.161366 0.776337
7 No Show 7 H 0.997167 1.164704 0.152993
8 No Show 8 H -0.369649 1.152432 -0.942586
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_11.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.764044 -0.001124
2 No Show 2 C -0.0 -0.764044 -0.001124
3 No Show 3 H 0.580158 1.158237 -0.829681
4 No Show 4 H -1.007676 1.160016 -0.075352
5 No Show 5 H 0.440631 1.153227 0.911779
6 No Show 6 H -0.580158 -1.158237 -0.829681
7 No Show 7 H 1.007676 -1.160016 -0.075352
8 No Show 8 H -0.440631 -1.153227 0.911779
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_12.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.763657 1.8e-05
2 No Show 2 C 0.0 -0.763657 1.8e-05
3 No Show 3 H 0.506048 1.156309 -0.876489
4 No Show 4 H -1.012121 1.15623 -0.000101
5 No Show 5 H 0.506063 1.156394 0.876479
6 No Show 6 H -0.506048 -1.156309 -0.876489
7 No Show 7 H 1.012121 -1.15623 -0.000101
8 No Show 8 H -0.506063 -1.156394 0.876479
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_13.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.764035 0.000871
2 No Show 2 C 0.0 -0.764035 0.000871
3 No Show 3 H 0.42771 1.15651 -0.916366
4 No Show 4 H -1.01086 1.153878 0.075315
5 No Show 5 H 0.568155 1.16105 0.835827
6 No Show 6 H -0.42771 -1.15651 -0.916366
7 No Show 7 H 1.01086 -1.153878 0.075315
8 No Show 8 H -0.568155 -1.16105 0.835827
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_14.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.765122 0.001245
2 No Show 2 C 0.0 -0.765122 0.001245
3 No Show 3 H 0.345926 1.158735 -0.949187
4 No Show 4 H -1.002737 1.15363 0.153083
5 No Show 5 H 0.62929 1.166188 0.788634
6 No Show 6 H -0.345926 -1.158735 -0.949187
7 No Show 7 H 1.002737 -1.15363 0.153083
8 No Show 8 H -0.62929 -1.166188 0.788634
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_15.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.766736 0.001123
2 No Show 2 C 0.0 -0.766736 0.001123
3 No Show 3 H 0.261482 1.162527 -0.974754
4 No Show 4 H -0.986657 1.155744 0.235007
5 No Show 5 H 0.690713 1.170665 0.733011
6 No Show 6 H -0.261482 -1.162527 -0.974754
7 No Show 7 H 0.986657 -1.155744 0.235007
8 No Show 8 H -0.690713 -1.170665 0.733011
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_16.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.768541 0.000699
2 No Show 2 C 0.0 -0.768541 0.000699
3 No Show 3 H 0.175244 1.166563 -0.993183
4 No Show 4 H -0.960258 1.160085 0.321861
5 No Show 5 H 0.753292 1.173575 0.667128
6 No Show 6 H -0.175244 -1.166563 -0.993183
7 No Show 7 H 0.960258 -1.160085 0.321861
8 No Show 8 H -0.753292 -1.173575 0.667128
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_17.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.770018 0.000246
2 No Show 2 C 0.0 -0.770018 0.000246
3 No Show 3 H 0.087884 1.169649 -1.004308
4 No Show 4 H -0.922466 1.165723 0.412698
5 No Show 5 H 0.815185 1.173825 0.590132
6 No Show 6 H -0.087884 -1.169649 -1.004308
7 No Show 7 H 0.922466 -1.165723 0.412698
8 No Show 8 H -0.815185 -1.173825 0.590132
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_18.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.770615 8.2e-05
2 No Show 2 C 0.0 -0.770615 8.2e-05
3 No Show 3 H -3e-06 1.170693 -1.008099
4 No Show 4 H -0.8731 1.170958 0.503905
5 No Show 5 H 0.87311 1.17103 0.503702
6 No Show 6 H 3e-06 -1.170693 -1.008099
7 No Show 7 H 0.8731 -1.170958 0.503905
8 No Show 8 H -0.87311 -1.17103 0.503702
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_19.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.770059 0.000295
2 No Show 2 C 0.0 -0.770059 0.000295
3 No Show 3 H -0.087902 1.169402 -1.004392
4 No Show 4 H -0.815273 1.173908 0.590254
5 No Show 5 H 0.922364 1.165954 0.412365
6 No Show 6 H 0.087902 -1.169402 -1.004392
7 No Show 7 H 0.815273 -1.173908 0.590254
8 No Show 8 H -0.922364 -1.165954 0.412365
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_2.txt
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1 No Show 1 C 0.0 0.765108 0.003449
2 No Show 2 C -0.0 -0.765108 0.003449
3 No Show 3 H 0.995673 1.159747 -0.172118
4 No Show 4 H -0.632988 1.151018 -0.789905
5 No Show 5 H -0.368144 1.16775 0.941332
6 No Show 6 H -0.995673 -1.159747 -0.172118
7 No Show 7 H 0.632988 -1.151018 -0.789905
8 No Show 8 H 0.368144 -1.16775 0.941332
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_20.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.768596 0.000767
2 No Show 2 C 0.0 -0.768596 0.000767
3 No Show 3 H -0.175279 1.166211 -0.993275
4 No Show 4 H -0.753277 1.173691 0.667192
5 No Show 5 H 0.960224 1.16047 0.32148
6 No Show 6 H 0.175279 -1.166211 -0.993275
7 No Show 7 H 0.753277 -1.173691 0.667192
8 No Show 8 H -0.960224 -1.16047 0.32148
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_21.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.766793 0.001195
2 No Show 2 C 0.0 -0.766793 0.001195
3 No Show 3 H -0.261539 1.162121 -0.974866
4 No Show 4 H -0.690819 1.17075 0.733095
5 No Show 5 H 0.986394 1.156361 0.234603
6 No Show 6 H 0.261539 -1.162121 -0.974866
7 No Show 7 H 0.690819 -1.17075 0.733095
8 No Show 8 H -0.986394 -1.156361 0.234603
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_22.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.76517 0.001299
2 No Show 2 C 0.0 -0.76517 0.001299
3 No Show 3 H -0.345976 1.158404 -0.949254
4 No Show 4 H -0.629272 1.166168 0.788714
5 No Show 5 H 1.002521 1.154406 0.152747
6 No Show 6 H 0.345976 -1.158404 -0.949254
7 No Show 7 H 0.629272 -1.166168 0.788714
8 No Show 8 H -1.002521 -1.154406 0.152747
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_23.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C -0.0 0.764057 0.000876
2 No Show 2 C 0.0 -0.764057 0.000876
3 No Show 3 H -0.427743 1.156377 -0.916416
4 No Show 4 H -0.568277 1.16099 0.83589
5 No Show 5 H 1.010614 1.154287 0.075272
6 No Show 6 H 0.427743 -1.156377 -0.916416
7 No Show 7 H 0.568277 -1.16099 0.83589
8 No Show 8 H -1.010614 -1.154287 0.075272
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_24.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.763661 7e-06
2 No Show 2 C 0.0 -0.763661 7e-06
3 No Show 3 H -0.506052 1.156323 -0.876495
4 No Show 4 H -0.506163 1.156239 0.876487
5 No Show 5 H 1.012045 1.156417 -3.5e-05
6 No Show 6 H 0.506052 -1.156323 -0.876495
7 No Show 7 H 0.506163 -1.156239 0.876487
8 No Show 8 H -1.012045 -1.156417 -3.5e-05
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_25.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.764037 -0.001145
2 No Show 2 C -0.0 -0.764037 -0.001145
3 No Show 3 H -0.580167 1.158194 -0.829705
4 No Show 4 H -0.440717 1.152917 0.911941
5 No Show 5 H 1.007465 1.160379 -0.075368
6 No Show 6 H 0.580167 -1.158194 -0.829705
7 No Show 7 H 0.440717 -1.152917 0.911941
8 No Show 8 H -1.007465 -1.160379 -0.075368
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_26.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.765124 -0.002231
2 No Show 2 C -0.0 -0.765124 -0.002231
3 No Show 3 H -0.649571 1.161346 -0.776355
4 No Show 4 H -0.369523 1.152012 0.942805
5 No Show 5 H 0.996928 1.165259 -0.153065
6 No Show 6 H 0.649571 -1.161346 -0.776355
7 No Show 7 H 0.369523 -1.152012 0.942805
8 No Show 8 H -0.996928 -1.165259 -0.153065
9 changes: 9 additions & 0 deletions mosdef_dihedral_fit/tests/files/qm_files/dihedral_coords_position_27.txt
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Row Highlight Display Tag Symbol X Y Z
1 No Show 1 C 0.0 0.76674 -0.002876
2 No Show 2 C -0.0 -0.76674 -0.002876
3 No Show 3 H -0.713875 1.164836 -0.716747
4 No Show 4 H -0.290297 1.154186 0.969089
5 No Show 5 H 0.97951 1.170004 -0.235086
6 No Show 6 H 0.713875 -1.164836 -0.716747
7 No Show 7 H 0.290297 -1.154186 0.969089
8 No Show 8 H -0.97951 -1.170004 -0.235086
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