Merge pull request #40 from MarcMaussner/32-add-calculations

32 add calculations

README.md

@@ -1 +1,36 @@
-here is the repo
+# InhibitQ Project
+
+This repository contains quantum chemistry calculations and quantum computing simulations for corrosion inhibitor molecules on aluminum surfaces. The repository is organized into two main sections: phase2_submission (containing files for official submission) and calculational_details (containing supporting research and development work that we carried out during the project).
+
+## Repository Structure
+
+### Phase 2 Submission
+The `phase2_submission` folder contains the final calculations and results for two inhibitor molecules:
+- Al_triazole_qiskit_adaptVQE: Calculations using adaptive VQE approach
+- Al_triazole_qiskit_onlyVQE: Calculations using standard VQE approach
+- Al_Triazole-3-thiol_qiskit_adaptVQE: Calculations for thiol variant
+
+Each molecule calculation follows a systematic workflow:
+1. Classical calculations (folder: 0_classical_calculations)
+2. Supercell calculations (folder: 2_supercell)
+3. Aluminum surface calculations (folder: 3_Al)
+4. Inhibitor molecule calculations (folder: 4_inhibitor)
+
+### Calculational Details
+The `calculational_details` folder contains:
+- Proof-of-concept implementations
+- Research documentation
+- Code examples and tutorials
+- Resource estimation calculations
+
+## Technical Details
+
+### Software Stack
+- CP2K (version 2024.3) for quantum chemistry calculations
+- Qiskit for quantum computing simulations
+- CUDA Quantum for GPU-accelerated quantum simulations (still in development)
+
+### Running Calculations
+
+#### CP2K Calculations
+You can run CP2K calculations using either local installation or Docker:

calculational_details/README.md

@@ -2,6 +2,7 @@
 - repository to store papers, thoughts and proof-of-concept examples for the 2024 Airbus Coating challenge
 
 ## the linux environment
+This is a detailed walkthrough on how to set up the linux environment on an AWS EC2 instance to be able to run CP2K calculations with Qiskit and Braket as we are using it.
 ```bash
 docker
 uname -a