RMG-Py | Python version of the amazing Reaction Mechanism Generator (RMG)
kandi X-RAY | RMG-Py Summary
kandi X-RAY | RMG-Py Summary
This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more. It also includes Arkane, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, MOPAC, QChem, and MOLPRO.
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Top functions reviewed by kandi - BETA
- Saves RMG output to jinja2 template
- Render atom
- Draw a line
- Render the molecule
- Execute the reactor
- Calculate the coll limit for a given temperature
- Checks the model for consistency
- Checks the collision rate limit violation of reaction
- Draws a reaction
- Saves the input file as an input file
- Compare two Chemkin files
- Return the statmech data
- Make a profile graph
- Save the training reactions
- Update the shebang header
- Process the old library entry
- Return the forward reaction for a given family entry
- Draw the energy surface
- Generate group additivity values
- Draw the chemical surface
- Run the analysis
- Generate a simple reaction system
- R Calculates the constant temperature of a reaction
- Simulate the model
- Save the kinetics library
- Generate reaction structures for all libraries in the library
RMG-Py Key Features
RMG-Py Examples and Code Snippets
Community Discussions
Trending Discussions on Quantum Computing
QUESTION
According to the Q# documentation, a single qubit can be measured by M.The method uses Pauli-Z. But why Pauli Z can be used to measure a single qubit? I have known the matrix of Pauli-Z like below:
and the output result is given by the distribution:
But what's the relationship between the matrix and the formula? What's happened with method M? I really need your help.
...ANSWER
Answered 2022-Mar-25 at 18:18Pauli Z matrix defines the basis in which the measurement is performed. A measurement in the Pauli Z basis is the same as the computational basis measurement, projecting the state onto one of the states |0⟩ or |1⟩ (the eigenstates of Pauli Z matrix).
I'm not up for spelling the math here, since classical StackOverflow doesn't support LaTeX. You can find a good tutorial on single-qubit measurements in Q# in the Quantum Katas project.
QUESTION
Recently, I'm learning the Q# language for machine learning. The sample of half-moons has been run correctly. Now I want to learn the detail of the code. But there is too little explanation to find. There are too many methods I can't understand and there are no introductions in detail. For example, it only explains the name, parameters for the method, but no further information. I really can't understand it. So is there an exits detailed document for machine learning for beginners? Thank u very much.
how to get the detained document
...ANSWER
Answered 2022-Mar-25 at 17:34Q# machine learning library implements one specific approach, circuit-centric quantum classifiers. You can find the documentation for this approach at https://docs.microsoft.com/en-us/azure/quantum/user-guide/libraries/machine-learning/intro and the subsequent pages in that section. The paper it's based on is 'Circuit-centric quantum classifiers', Maria Schuld, Alex Bocharov, Krysta Svore and Nathan Wiebe.
QUESTION
I'm currently trying to make my own TransformationPass to use when compiling a QuantumCircuit for specific hardware, but I'm struggling to get things to work with the DAGCircuit that gets passed to the run(self, dag) method that gets overridden. My main issue at the moment is trying to figure out which qubits each node in the graph actually operates on. I can access the wire for each node, but accessing the qubit index from there raises a DeprecationWarning.
I can simply ignore the warning, but it gives me the impression that I should be going about this another way.
Is there a formal method for accessing the qubit (either object or simply its index) given the DAG?
...ANSWER
Answered 2022-Mar-22 at 11:46For DAGCircuit right now there isn't a great answer for this. The .index attribute is deprecated as in the case of standalone bit objects on the circuit if they're in a register it might not yield the result you expect (it'll be the register index not the index on the circuit necessarily).
I typically do this by having something like:
QUESTION
I use VS Code for C# and Unity3D and TypeScript and Angular and Python programming, so I have pretty much every required extension, including the .NET Framework and Core as well as the Quantum Development Kit (QDK) plus the Q# Interoperability Tools and also C# and Python extensions for VS Code.
I have devised the following steps to create my first quantum Hello World based on a few tutorials:
...ANSWER
Answered 2022-Feb-27 at 10:24With help from a user on another forum, it turns out the problem was the command:
QUESTION
I tried to implement Deutsch algorithm using qiskit. The following is a code.
...ANSWER
Answered 2021-Aug-01 at 05:36Deutsch algorithm applies the X gate to the qubit you use for phase kickback trick, to prepare it in the |-⟩ state before applying the oracle. Your implementation applies it to the "data" qubit instead, so that the combined effect of the algorithm (after H gates cancel out) is just preparing the data qubit in |1⟩ state.
QUESTION
I'm using the qiskit textbook, and it creates a QuantumCircuit and then draws the circuit, and it looks like this:
I see the same result when running the textbook as a jupyter notebook in IBM's quantum lab.
However, when I download the textbook as a jupyter notebook and run it myself locally, it looks like this:
I don't like this very much, and I think I am missing something simple. The code that is running is exactly the same. I am using MacOS 11.4 (Big Sur). The following code is sufficient to show a difference when I run it online vs. locally:
...ANSWER
Answered 2021-Jun-05 at 17:40Because Qiskit has multiple drawers. Those are:
textmpllatexlatex_source.
The drawer you see in the IBM Quantum Lab is the one based on Matplotlib. You can get the same output by qc.draw('mpl').
To set a default, you can change (or create if does not exist) the file ~/.qiskit/settings.conf) with the entry circuit_drawer = mpl.
QUESTION
I had to try the example of qiskit’s Traveling Salesman Problem with 3 nodes and executing it at IBM backend called simulator_statevector.Can execute and get the result normally.
But when trying to solve the TSP problem with more than 3 nodes,I changed n = 3 to n = 4.
...ANSWER
Answered 2021-Jun-05 at 12:02I found the answer, my method is to increase the Ansat number of reps from 5 to 7.
from solving TSP 4 node problem
QUESTION
I am trying to code finance portfolio optimisation problem into a quantum annealer, using the Hamiltonian Ising model. I am using the dwave module
...ANSWER
Answered 2021-May-12 at 03:26If you are familiar with the physics of the Ising model (e.g. just look it up on wikipedia), you will find out that the term "linear bias" h is used instead of the physics term external constant magnetic field and the term "quadratic bias" J is used instead of the physics term of interaction between a pair of (neighbouring in the case of the Ising model) spins. My guess is that the h and J coefficients must be learned from some given data. Your job is to cast (interpret) the data available to you into an Ising model configuration (state) and then use some sort of optimization with unknown h and J that minimizes the difference between the model's solutions (theoretical Ising model configuration) and the observed data.
QUESTION
I've installed Qiskit-textbook by pip install git+https://github.com/qiskit-community/qiskit-textbook.git#subdirectory=qiskit-textbook-src. But I don't know where is it downloaded
ANSWER
Answered 2021-May-11 at 12:41That command installs the Qiskit Textbook package, which is a Python package containing some of the problems and widgets used in the textbook. You can see the location of an installed package using pip show :
QUESTION
This may show my naiveté but it is my understanding that quantum computing's obstacle is stabilizing the qbits. I also understand that standard computers use binary (on/off); but it seems like it may be easier with today's tech to read electric states between 0 and 9. Binary was the answer because it was very hard to read the varying amounts of electricity, components degrade over time, and maybe maintaining a clean electrical "signal" was challenging.
But wouldn't it be easier to try to solve the problem of reading varying levels of electricity so we can go from 2 inputs to 10 and thereby increasing the smallest unit of storage and exponentially increasing the number of paths through the logic gates? I know I am missing quite a bit (sorry the puns were painful) so I would love to hear why or why not. Thank you
...ANSWER
Answered 2021-Feb-24 at 18:40"Exponentially increasing the number of paths through the logic gates" is exactly the problem. More possible states for each n-ary digit means more transistors, larger gates and more complex CPUs. That's not to say no one is working on ternary and similar systems, but the reason binary is ubiquitous is its simplicity. For storage, more possible states also means we need more sensitive electronics for reading and writing, and a much higher error frequency during these operations. There's a lot of hype around using DNA (base-4) for storage, but this is more on account of the density and durability of the substrate.
You're correct, though that your question is missing quite a bit - qubits are entirely different from classical information, whether we use bits or digits. Classical bits and trits respectively correspond to vectors like
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