Merge pull request #17 from jthorton/readme_updates

README updates
jthorton · Jun 26, 2023 · b18d44c · b18d44c
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diff --git a/README.md b/README.md
@@ -7,7 +7,7 @@ The pre-print is freely available at https://doi.org/10.26434/chemrxiv-2023-28r9
 
 ### Structure
 
-This repository is structured into three main directories:
+This repository is structured into two main directories:
 
 * `data-set-curation` - contains the scripts used to curate the training and test data sets as well as the final test sets.
 

diff --git a/data-set-curation/quantum-chemical/README.md b/data-set-curation/quantum-chemical/README.md
@@ -20,4 +20,4 @@ results object.
 
 ## ForceBalance sample run
 
-`toy-fb-run`: This directory contains a sample run of forcebalance forcefield fitting run with two targets. It is advised to run the full FB optimization on a HPC cluster, using slurmscripts (or equivalent queue management package). The ForceBalance inputs for all the optimization runs were provided in `/inputs-and-results/optimizations`.
+`toy-fb-run`: This directory contains a sample run of forcebalance forcefield fitting run with two targets. It is advised to run the full FB optimization on a HPC cluster, using slurmscripts (or equivalent queue management package). The ForceBalance inputs for all the optimization runs were provided in `/inputs-and-results/training`.
diff --git a/inputs-and-results/testing/README.md b/inputs-and-results/testing/README.md
@@ -10,3 +10,4 @@ for performing benchmarks of the produced force fields.
 - `transfer-free-energies`: a directory containing the inputs required to perform solvation / transfer free energy
   calculations of a diverse set of solutes / solvents using the `absolv` package, full results are excluded due to size but a csv is included.
 
+- `dimer-interaction-energies`: a directory containing the inputs and results of comparing the DE-FF to the DESS66x8 dimer interaction energies using openmm.
Original file line number	Diff line number	Diff line change
Expand Up		@@ -20,4 +20,4 @@ results object.

		## ForceBalance sample run

		`toy-fb-run`: This directory contains a sample run of forcebalance forcefield fitting run with two targets. It is advised to run the full FB optimization on a HPC cluster, using slurmscripts (or equivalent queue management package). The ForceBalance inputs for all the optimization runs were provided in `/inputs-and-results/optimizations`.
		`toy-fb-run`: This directory contains a sample run of forcebalance forcefield fitting run with two targets. It is advised to run the full FB optimization on a HPC cluster, using slurmscripts (or equivalent queue management package). The ForceBalance inputs for all the optimization runs were provided in `/inputs-and-results/training`.
Original file line number	Diff line number	Diff line change
Expand Up		@@ -10,3 +10,4 @@ for performing benchmarks of the produced force fields.
		- `transfer-free-energies`: a directory containing the inputs required to perform solvation / transfer free energy
		calculations of a diverse set of solutes / solvents using the `absolv` package, full results are excluded due to size but a csv is included.

		- `dimer-interaction-energies`: a directory containing the inputs and results of comparing the DE-FF to the DESS66x8 dimer interaction energies using openmm.