Improve Runner and run benchmarks (#63)

.github/workflows/ci.yml

@@ -10,12 +10,12 @@ jobs:
     - name: Install
       uses: abatilo/[email protected]
       with:
-        python_version: 3.7.8
+        python_version: 3.7.7
         poetry_version: 1.0.10
         args: install -E experiments
     - name: Run pytest
       uses: abatilo/[email protected]
       with:
-        python_version: 3.7.8
+        python_version: 3.7.7
         poetry_version: 1.0.10
         args: run python -m pytest --doctest-modules --ignore=case_studies --ignore=experiments

data/baumgartner/catalyst_Prices_2.csv

@@ -0,0 +1,13 @@
+Abbreviation,Mass Available (g),Volume Availability (mL),Price,Price /mmol
+t-BuXPhos,1,-,$137.00 ,$94.08 
+t-BuBrettPhos,5,-,"$1,070.00 ",$182.85 
+AlPhos,1,-,$729.00 ,$594.18 
+p-Tolyl TMS,5,-,$123.00 ,$5.91 
+Anniline,-,1000,$109.00 ,$0.01 
+TEA ,20000,143492.4,"$1,830.00 ",$0.01 
+TMG ,21786.49,173641.3,$184.00 ,$0.00 
+BTMG ,117.65,583.8,$706.00 ,$1.21 
+DBU ,4911.59,32842.9,$893.00 ,$0.03 
+MTBD ,9.37,65.3,$511.00 ,$7.83 
+BTTP ,25,81.8,$572.00 ,$6.99 
+P2Et ,5,15,$601.00 ,$40.00 

data/baumgartner/catalyst_prices.csv

@@ -0,0 +1,13 @@
+Abbreviation,MW (g/mol),Density (g/mL),CAS Number,Supplier,,,,
+t-BuXPhos,686.69,-,1142811-12-8,Sigma-Alddrich (Merck),,,,
+t-BuBrettPhos,854.43,-,1536473-72-9,Sigma-Alddrich (Merck),,,,
+AlPhos,815.06,-,2097600-15-0 ,Sigma-Alddrich (Merck),,,,
+p-Tolyl trifluoromethanesulfonate,240.2,-,29540-83-8,TCI Chemicals,,,,
+Anniline,93.13,1.022,62-53-3 ,Sigma-Alddrich (Merck),,,,
+TEA ,101.19,0.726,121-44-8 ,Millipore-Sigma ,,,,
+TMG ,115.18,0.918,80-70-6 ,BetaPharma ,,,,
+BTMG ,171.28,0.85,29166-72-1 ,BetaPharma ,,,,
+DBU ,152.24,1.018,6674-22-2 ,ChemShuttle ,,,,
+MTBD ,153.22,1.067,84030-20-6 ,Enamine BB ,,,,
+BTTP ,312.43,1.022,161118-67-8 ,Millipore-Sigma ,,,,
+P2Et ,339.4,1.02,165535-45-5 ,Millipore-Sigma ,,,,