# CTrate Version 0.1.beta
About
Rate calculation for models and molecular dynamics trajectories based on an assorted of rate theories.
List of Theories :
Fermi Golden Rule
Marcus Theory
Transient Localization Theory
Second Order Cumulant
Usage:
In NYUSH HPC module use /xspace/sungroup/modules/
module load ctrate
then you can simply call
ctrate <input file> <options>
For development:
Set the following command to your ~/.bashrc: (assuming The CTRate is in home directory, ~/)
module load gcc/7.3 cuda/11.2
export CTRATE=~/CTrate
export PATH=$PATH:$CTRATE/bin
Copyright, Sun Group, NYUSH, 2022.
1 maintainer
Metadata
1 maintainer
Release files for ctrate 0.0.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ctrate-0.0.1.tar.gz | 3.4 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ctrate-0.0.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 7.0 kB
Release files / ctrate-0.0.1.tar.gz
| Download URL | ctrate-0.0.1.tar.gz |
|---|---|
| Size | 3.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
7803c0e4984127613e810bc3c8d3825325aceb155fef85ed0735d22f582ef9dc
|
|
BLAKE2b-256 checksum How to use checksums |
72015c429358515c15d937b1bf497eff946cc52a696ebb8ea76ade8c78ed0fa8
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.0 CPython/3.8.3
|
Release files / ctrate-0.0.1-py3-none-any.whl
| Download URL | ctrate-0.0.1-py3-none-any.whl |
|---|---|
| Size | 3.6 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
e69e026ee4dd26f7e49a8e5da07e0d8b3c746b2d1e4b6b7ba47b14ac7b843fdc
|
|
BLAKE2b-256 checksum How to use checksums |
98e5593561411f9fa862a9ae6aa8cc197bc2591e9274cb7bc43789df016e8c6f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.0 CPython/3.8.3
|
