Recent Releases of conezen
conezen - ConeZen v0.1.4-beta
Hello, world! Welcome to the first pre-release of ConeZen! 🚀
We're thrilled to release this beta version into the wild! After many hours of work at Banaras Hindu University, we're finally ready to get this tool into your hands. Our goal is to transform how researchers move from raw quantum chemistry data to an intuitive understanding of conical intersections. Your testing and feedback will be critical in helping us shape the future of ConeZen.
What's Inside This Beta?
Automated CI Analysis: The core of ConeZen is here! You can now automatically parse
QM.outfiles from SHARC-OpenMolcas to extract gradients and NAC vectors, and instantly calculate key topological descriptors like pitch ($\delta{gh}$), asymmetry ($$\Delta{gh}$$) , and tilt ($$\sigma$$).- Publication-Ready Visuals: Generate high-quality, customizable 3D potential energy surface plots directly from your data. We've also included an early look at our animation feature to create rotating GIFs or MP4s, perfect for presentations.
- Flexible Dual Interface: Whether you prefer a quick analysis via the interactive Command-Line Interface (CLI) or need to integrate ConeZen into a larger workflow, the Python API gives you the flexibility to do both.
Built on a Stable Foundation
As this is our first release, our focus has been on creating a robust and easy-to-install package. By building on a minimal stack of NumPy, Pandas, and Matplotlib, we've aimed to make the setup process as smooth as possible.
A Note on this Pre-Release
This is beta software. Things might be a little rough around the edges, and we have a list of features and improvements we're actively working on. Our main goal is to hear from you about what works, what doesn't, and what you'd love to see next.
How You Can Help
Test it out! Use it for your research and see how it fits your workflow.
Report Bugs: If something breaks or doesn't work as expected, please let us know by opening an issue here.
Share Ideas: Have a great idea for a new feature or an improvement? We'd love to hear it in the issue tracker!
Thanks for being part of our community from the very beginning!
- Python
Published by Kalpa08 11 months ago
conezen - ConeZen v0.1.3-beta
Hello, world! Welcome to the first pre-release of ConeZen! 🚀
We're thrilled to release this beta version into the wild! After many hours of work at Banaras Hindu University, we're finally ready to get this tool into your hands. Our goal is to transform how researchers move from raw quantum chemistry data to an intuitive understanding of conical intersections. Your testing and feedback will be critical in helping us shape the future of ConeZen.
What's Inside This Beta?
Automated CI Analysis: The core of ConeZen is here! You can now automatically parse
QM.outfiles from SHARC-OpenMolcas to extract gradients and NAC vectors, and instantly calculate key topological descriptors like pitch ($\delta{gh}$), asymmetry ($$\Delta{gh}$$) , and tilt ($$\sigma$$).- Publication-Ready Visuals: Generate high-quality, customizable 3D potential energy surface plots directly from your data. We've also included an early look at our animation feature to create rotating GIFs or MP4s, perfect for presentations.
- Flexible Dual Interface: Whether you prefer a quick analysis via the interactive Command-Line Interface (CLI) or need to integrate ConeZen into a larger workflow, the Python API gives you the flexibility to do both.
Built on a Stable Foundation
As this is our first release, our focus has been on creating a robust and easy-to-install package. By building on a minimal stack of NumPy, Pandas, and Matplotlib, we've aimed to make the setup process as smooth as possible.
A Note on this Pre-Release
This is beta software. Things might be a little rough around the edges, and we have a list of features and improvements we're actively working on. Our main goal is to hear from you about what works, what doesn't, and what you'd love to see next.
How You Can Help
Test it out! Use it for your research and see how it fits your workflow.
Report Bugs: If something breaks or doesn't work as expected, please let us know by opening an issue here.
Share Ideas: Have a great idea for a new feature or an improvement? We'd love to hear it in the issue tracker!
Thanks for being part of our community from the very beginning!
- Python
Published by Kalpa08 11 months ago
conezen - ConeZen v0.1.2-beta
Hello, world! Welcome to the first pre-release of ConeZen! 🚀
We're thrilled to release this beta version into the wild! After many hours of work at Banaras Hindu University, we're finally ready to get this tool into your hands. Our goal is to transform how researchers move from raw quantum chemistry data to an intuitive understanding of conical intersections. Your testing and feedback will be critical in helping us shape the future of ConeZen.
What's Inside This Beta?
Automated CI Analysis: The core of ConeZen is here! You can now automatically parse
QM.outfiles from SHARC-OpenMolcas to extract gradients and NAC vectors, and instantly calculate key topological descriptors like pitch ($\delta{gh}$), asymmetry ($$\Delta{gh}$$) , and tilt ($$\sigma$$).- Publication-Ready Visuals: Generate high-quality, customizable 3D potential energy surface plots directly from your data. We've also included an early look at our animation feature to create rotating GIFs or MP4s, perfect for presentations.
- Flexible Dual Interface: Whether you prefer a quick analysis via the interactive Command-Line Interface (CLI) or need to integrate ConeZen into a larger workflow, the Python API gives you the flexibility to do both.
Built on a Stable Foundation
As this is our first release, our focus has been on creating a robust and easy-to-install package. By building on a minimal stack of NumPy, Pandas, and Matplotlib, we've aimed to make the setup process as smooth as possible.
A Note on this Pre-Release
This is beta software. Things might be a little rough around the edges, and we have a list of features and improvements we're actively working on. Our main goal is to hear from you about what works, what doesn't, and what you'd love to see next.
How You Can Help
Test it out! Use it for your research and see how it fits your workflow.
Report Bugs: If something breaks or doesn't work as expected, please let us know by opening an issue here.
Share Ideas: Have a great idea for a new feature or an improvement? We'd love to hear it in the issue tracker!
Thanks for being part of our community from the very beginning!
- Python
Published by Kalpa08 11 months ago
conezen - ConeZen v0.1.1-beta
Hello, world! Welcome to the first pre-release of ConeZen! 🚀
We're thrilled to release this beta version into the wild! After many hours of work at Banaras Hindu University, we're finally ready to get this tool into your hands. Our goal is to transform how researchers move from raw quantum chemistry data to an intuitive understanding of conical intersections. Your testing and feedback will be critical in helping us shape the future of ConeZen.
What's Inside This Beta?
Automated CI Analysis: The core of ConeZen is here! You can now automatically parse
QM.outfiles from SHARC-OpenMolcas to extract gradients and NAC vectors, and instantly calculate key topological descriptors like pitch ($\delta{gh}$), asymmetry ($$\Delta{gh}$$) , and tilt ($$\sigma$$).- Publication-Ready Visuals: Generate high-quality, customizable 3D potential energy surface plots directly from your data. We've also included an early look at our animation feature to create rotating GIFs or MP4s, perfect for presentations.
- Flexible Dual Interface: Whether you prefer a quick analysis via the interactive Command-Line Interface (CLI) or need to integrate ConeZen into a larger workflow, the Python API gives you the flexibility to do both.
Built on a Stable Foundation
As this is our first release, our focus has been on creating a robust and easy-to-install package. By building on a minimal stack of NumPy, Pandas, and Matplotlib, we've aimed to make the setup process as smooth as possible.
A Note on this Pre-Release
This is beta software. Things might be a little rough around the edges, and we have a list of features and improvements we're actively working on. Our main goal is to hear from you about what works, what doesn't, and what you'd love to see next.
How You Can Help
Test it out! Use it for your research and see how it fits your workflow.
Report Bugs: If something breaks or doesn't work as expected, please let us know by opening an issue here.
Share Ideas: Have a great idea for a new feature or an improvement? We'd love to hear it in the issue tracker!
Thanks for being part of our community from the very beginning!
- Python
Published by Kalpa08 11 months ago