MDnalysis-devel

Contact owners and managers

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The MDnalysis-devel group allows developers of the MDAnalysis Python library to discuss any issues related to development.

If you have questions about the use or installation of MDAnalysis or want to suggest new features then please subscribe to the mdnalysis-discussion group.

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Project Manager MDAnalysis

Oct 27

Towards MDAnalysis 3.0

Dear MDAnalysis users and developers, We are excited to share the roadmap for MDAnalysis 3.0!

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Towards MDAnalysis 3.0

Dear MDAnalysis users and developers, We are excited to share the roadmap for MDAnalysis 3.0!

Oct 27

Pawan Kumar (Project Sci.-I) - SOAB, Oliver Beckstein2

Oct 26

Dihedral angle calculation

Hello Pawan Kumar, Welcome to MDAnalysis. https://github.com/MDAnalysis/MDAnalysisWorkshop2023/blob/

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Dihedral angle calculation

Hello Pawan Kumar, Welcome to MDAnalysis. https://github.com/MDAnalysis/MDAnalysisWorkshop2023/blob/

Oct 26

Padmini Rai, hugomac...@gmail.com2

Oct 3

Hi Padmini, You are welcome to contribute to MDAnalysis by following our Contributing Guide. You can

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Hi Padmini, You are welcome to contribute to MDAnalysis by following our Contributing Guide. You can

Oct 3

Geongi Moon, Oliver Beckstein2

Aug 15

Hello Geongi Moon, Welcome to the MDAnalyis community! Great to hear that you want to contribute.

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Hello Geongi Moon, Welcome to the MDAnalyis community! Great to hear that you want to contribute.

Aug 15

Oliver Beckstein, ialibay2

Jul 26

MDA 2.5.0 (conda-forge) test failure Testcenter_of_charge::test_coc_unwrap on macOS (intel)

This is unfortunately something we can reproduce with github action runners on 2.5.0: see https://

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MDA 2.5.0 (conda-forge) test failure Testcenter_of_charge::test_coc_unwrap on macOS (intel)

This is unfortunately something we can reproduce with github action runners on 2.5.0: see https://

Jul 26

Zaheer Timol, hugomac...@gmail.com2

Jul 8

Hi Zaheer, Welcome! The best place to look for things to contribute to is on our github : https://

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Hi Zaheer, Welcome! The best place to look for things to contribute to is on our github : https://

Jul 8

Mohit Kumar, Oliver Beckstein2

Jul 2

Hi Mohit, Welcome to the MDAnalysis developer community and your work on PR #4182! Best, Oliver --

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Hi Mohit, Welcome to the MDAnalysis developer community and your work on PR #4182! Best, Oliver --

Jul 2

Oliver Beckstein, hugomac...@gmail.com3

Jun 27

convention for TopologyObject repr ?

Hi Hugo, I opened https://github.com/MDAnalysis/mdanalysis/issues/4181 On Jun 26, 2023, at 3:35 PM,

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convention for TopologyObject repr ?

Hi Hugo, I opened https://github.com/MDAnalysis/mdanalysis/issues/4181 On Jun 26, 2023, at 3:35 PM,

Jun 27

Oliver Beckstein2

Jun 23

answering questions is an opportunity to improve our community

Hello Developers, You're the folks who know MDAnalysis (and more generally, scientific

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answering questions is an opportunity to improve our community

Hello Developers, You're the folks who know MDAnalysis (and more generally, scientific

Jun 23

Project Manager MDAnalysis

May 24

MDAnalysis Online Workshops - Call for Instructors and Partnerships

Hello developers! Are you interested in getting involved in more teaching and outreach activities? We

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MDAnalysis Online Workshops - Call for Instructors and Partnerships

Hello developers! Are you interested in getting involved in more teaching and outreach activities? We

May 24

May 19

MDAKits developer workshop

The MDAKits team will be holding its second developer workshop on Monday, May 22 from 4 pm to 6 pm

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MDAKits developer workshop

The MDAKits team will be holding its second developer workshop on Monday, May 22 from 4 pm to 6 pm

May 19

Danny Evans, Oliver Beckstein2

Apr 3

Hi Danny, Welcome to the MDAnalysis Project and thank you for your contribution! Best, Oliver On Mar

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Hi Danny, Welcome to the MDAnalysis Project and thank you for your contribution! Best, Oliver On Mar

Apr 3

Shaivi Malik, Project Manager MDAnalysis2

Mar 31

Hi Shaivi, Thank you for your efforts and first contribution to MDAnalysis! Now that you have had

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Hi Shaivi, Thank you for your efforts and first contribution to MDAnalysis! Now that you have had

Mar 31

Pandey Ganesha, Oliver Beckstein2

Mar 30

Broken link + My Introduction

Hello Ganesh, Welcome to MDAnalysis. I just saw that you also found the gs...@mdanalysis.org mailing

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Broken link + My Introduction

Hello Ganesh, Welcome to MDAnalysis. I just saw that you also found the gs...@mdanalysis.org mailing

Mar 30

CHRISTINA-ANNA GATSIOU, … Oliver Beckstein3

Mar 25

Hi Christianna, Welcome to MDAnalysis! From your email I gather that you're interested in GSoC

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Hi Christianna, Welcome to MDAnalysis! From your email I gather that you're interested in GSoC

Mar 25

Oliver Beckstein, … ialibay4

Mar 23

Fwd: [GROMACS forums] [Developers discussions] Support of PDBx/mmCIF format

Looks like Richard can email faster (by 1 minute in my defense) than I can :P The call for an open

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Fwd: [GROMACS forums] [Developers discussions] Support of PDBx/mmCIF format

Looks like Richard can email faster (by 1 minute in my defense) than I can :P The call for an open

Mar 23

alexander...@gmail.com2

Mar 23

If you're interested in advanced analysis of interfacial and confined systems, you might also be

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If you're interested in advanced analysis of interfacial and confined systems, you might also be

Mar 23

Tushar Anand, Oliver Beckstein2

Mar 20

Hello Tushar, Welcome to MDAnalysis! Have you been working on a PR? Are you interested in GSOC? If so

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Hello Tushar, Welcome to MDAnalysis! Have you been working on a PR? Are you interested in GSOC? If so

Mar 20

Domenico Marson

Mar 15

Hello everyone, I'm Domenico Marson (username DrDomenicoMarson), currently a research fellow at

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Hello everyone, I'm Domenico Marson (username DrDomenicoMarson), currently a research fellow at

Mar 15

jay patil, Oliver Beckstein2

Mar 10

Typo error in base.py file

Hi Jay, Thank you for letting us know. If you want to learn how to contribute then I suggest you do

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Typo error in base.py file

Hi Jay, Thank you for letting us know. If you want to learn how to contribute then I suggest you do

Mar 10

aakash balu, Oliver Beckstein2

Mar 7

Sub: Requesting guidance on “Transport property calculations” project

Hi Aakash, Welcome to MDAnalysis. Given that you're interested in GSoC, could you please

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Sub: Requesting guidance on “Transport property calculations” project

Hi Aakash, Welcome to MDAnalysis. Given that you're interested in GSoC, could you please

Mar 7

Moritz Schäffler, Oliver Beckstein2

Mar 1

Hi Moritz, Willkommen bei MDAnalysis ;-) On Mar 1, 2023, at 1:42 AM, Moritz Schäffler <moritz-

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Hi Moritz, Willkommen bei MDAnalysis ;-) On Mar 1, 2023, at 1:42 AM, Moritz Schäffler <moritz-

Mar 1

Vishal Parmar, Rocco Meli2

Feb 20

Hello Vishal , Welcome to MDAnalysis, and thank you for your PR! Participating to Google Summer of

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Hello Vishal , Welcome to MDAnalysis, and thank you for your PR! Participating to Google Summer of

Feb 20

Aryan Shukla, Rocco Meli2

Feb 18

Hello Aryan, Welcome to MDAnalysis! # Contributing to MDAnalysis In the first instance, we recommend

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Hello Aryan, Welcome to MDAnalysis! # Contributing to MDAnalysis In the first instance, we recommend

Feb 18

Harshwardhan Tanwar, Rocco Meli2

Feb 18

Hello Harshwardhan, Welcome to MDAnalysis! Contributing to MDAnalysis In the first instance, we

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Hello Harshwardhan, Welcome to MDAnalysis! Contributing to MDAnalysis In the first instance, we

Feb 18

Vaibhav Singh, Rocco Meli2

Feb 16

Hi Vaibhav, Welcome to MDAnalysis! In the first instance we would recommend our user guide as your

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Hi Vaibhav, Welcome to MDAnalysis! In the first instance we would recommend our user guide as your

Feb 16

Oliver Beckstein, … Lily Wang4

Feb 15

should adding an existing ToplogyAttr raise an exception or at least keep existing values?

I like Oliver's suggestion, although I'd suggest having at least a warning if the attribute

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should adding an existing ToplogyAttr raise an exception or at least keep existing values?

I like Oliver's suggestion, although I'd suggest having at least a warning if the attribute

Feb 15

Pegerto Fernández

Feb 13

Hello I am Pegerto Fernandez from Brunel University London, I am a doctoral researched and my

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Hello I am Pegerto Fernandez from Brunel University London, I am a doctoral researched and my

Feb 13

Oliver Beckstein

Feb 12

help reviewing PRs, please

Hello developers! If you have contributed code to MDAnalysis already then please read on — we need

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help reviewing PRs, please

Hello developers! If you have contributed code to MDAnalysis already then please read on — we need

Feb 12

Xu Hong Chen, hugomac...@gmail.com3

Feb 12

Introduction (GitHub: xhgchen) and Suitable GSoC Projects

Hi Hugo, Thank you for the thoughtful and thorough response. The tips you provided are extremely

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Introduction (GitHub: xhgchen) and Suitable GSoC Projects

Hi Hugo, Thank you for the thoughtful and thorough response. The tips you provided are extremely

Feb 12

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