MDnalysis-devel

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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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Nov 7

Changing the MDAnalysis license from GPLv2+ to LGPLv3+

Dear MDAnalysis developers, We are proposing changing the license for the MDAnalysis core library

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Changing the MDAnalysis license from GPLv2+ to LGPLv3+

Dear MDAnalysis developers, We are proposing changing the license for the MDAnalysis core library

Nov 7

Oct 30

Hi everyone! I'm currently an NRC post-doc at NIST in the USA. I've written custom scripts in

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Hi everyone! I'm currently an NRC post-doc at NIST in the USA. I've written custom scripts in

Oct 30

Oct 4

Hi all, I am required to introduce myself to get my PR merged https://github.com/MDAnalysis/

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Hi all, I am required to introduce myself to get my PR merged https://github.com/MDAnalysis/

Oct 4

Oliver Beckstein

Sep 1

remove "python setup.py <cmd>" from docs

Hi Devs, I started reading around a bit (instead of doing what I was supposed to be doing) and came

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remove "python setup.py <cmd>" from docs

Hi Devs, I started reading around a bit (instead of doing what I was supposed to be doing) and came

Sep 1

Kaustav Das, Hugo Macdermott-Opeskin2

Aug 23

New to Open source

Welcome Kaustav! We love having new contributors! Try look for open issues on our issue tracker that

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New to Open source

Welcome Kaustav! We love having new contributors! Try look for open issues on our issue tracker that

Aug 23

Aug 3

Hi all, Just wanted to introduce myself here! I am Haleema Khan, currently working as a Solutions

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Hi all, Just wanted to introduce myself here! I am Haleema Khan, currently working as a Solutions

Aug 3

Jul 29

MDAnalysis is looking for a junior developer

Hello, Thanks to the support of a NumFOCUS Small Developer Grant, MDAnalysis is looking to hire a

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MDAnalysis is looking for a junior developer

Hello, Thanks to the support of a NumFOCUS Small Developer Grant, MDAnalysis is looking to hire a

Jul 29

Oliver Beckstein2

Jul 27

GitHub profile README

On the note of presenting our org on GitHub: I would suggest to decide which repos we want to pin. We

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GitHub profile README

On the note of presenting our org on GitHub: I would suggest to decide which repos we want to pin. We

Jul 27

Gunjan Lunkad, hugomac...@gmail.com2

Jul 22

Hi Gunjan, Welcome to the MDAnalysis community! We are currently running an Outreachy project on type

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Hi Gunjan, Welcome to the MDAnalysis community! We are currently running an Outreachy project on type

Jul 22

Oliver Beckstein

Jul 21

answering questions is an opportunity to improve our community

Hi Devs, As you know, we discourage asking of questions in the issue tracker. Our templates

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answering questions is an opportunity to improve our community

Hi Devs, As you know, we discourage asking of questions in the issue tracker. Our templates

Jul 21

Raymond Zhao, Oliver Beckstein2

Jul 20

Hi Raymond, Welcome to MDAnalysis! We're happy for any helping hands! Oliver On Jul 19, 2022, at

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Hi Raymond, Welcome to MDAnalysis! We're happy for any helping hands! Oliver On Jul 19, 2022, at

Jul 20

hugomac...@gmail.com, Oliver Beckstein3

Jun 28

Allowing core modules in lib?

I should reply here also as well as the issue. There are some cyclical import dangers inherent in

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Allowing core modules in lib?

I should reply here also as well as the issue. There are some cyclical import dangers inherent in

Jun 28

Tengyu Xie, Lily Wang2

Jun 13

Hi Tengyu, Welcome to MDAnalysis! Glad to have you here :) Cheers, Lily On 13 Jun 2022, at 6:14 pm,

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Hi Tengyu, Welcome to MDAnalysis! Glad to have you here :) Cheers, Lily On 13 Jun 2022, at 6:14 pm,

Jun 13

Paula Antelo Riveiro, Hugo Macdermott-Opeskin2

Jun 4

Coordinates resolution problem

Hi Paula, The compressed-x precision parameter only indicates how many decimal places (mantissa bits,

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Coordinates resolution problem

Hi Paula, The compressed-x precision parameter only indicates how many decimal places (mantissa bits,

Jun 4

rafaelpap, Jonathan Barnoud2

May 27

Hi, Welcome aboard! I hope you'll manage to replace your bash scripts :D Jonathan On 27 May 2022

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Hi, Welcome aboard! I hope you'll manage to replace your bash scripts :D Jonathan On 27 May 2022

May 27

Jonathan Barnoud, Aya Mohammed3

May 21

Results for Google Summer of Code and Outreachy

Hi Jonathan, Thanks for the greetings, I'm extremely excited to begin the summer with MDAnalysis!

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Results for Google Summer of Code and Outreachy

Hi Jonathan, Thanks for the greetings, I'm extremely excited to begin the summer with MDAnalysis!

May 21

May 16

Regarding Outreachy time commitments

Hello mentors , Actually i got a mail today from the outreachy organisers about my time commitments

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Regarding Outreachy time commitments

Hello mentors , Actually i got a mail today from the outreachy organisers about my time commitments

May 16

MANISH KUMAR, Jonathan Barnoud3

May 6

Outreachy Applicant

Thanks On Friday, May 6, 2022 at 4:23:23 PM UTC+5:30 jona...@barnoud.net wrote: Hi, Thank you for

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Outreachy Applicant

Thanks On Friday, May 6, 2022 at 4:23:23 PM UTC+5:30 jona...@barnoud.net wrote: Hi, Thank you for

May 6

Apr 30

Outreachy Applicant

mentors please review my PR.

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Outreachy Applicant

mentors please review my PR.

Apr 30

Apr 29

Review feature assist

I was working on the installation of the user guide when I experienced issues with the installment

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Review feature assist

I was working on the installation of the user guide when I experienced issues with the installment

Apr 29

Apr 26

Outreachy applicant 2022

Any mentor please review my PR so i can work on another issue. I made a commit before 8 days but no

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Outreachy applicant 2022

Any mentor please review my PR so i can work on another issue. I made a commit before 8 days but no

Apr 26

Apr 24

Help in installation

I have briefly explained the problem I am facing in the installation via this ticket. Please help me

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Help in installation

I have briefly explained the problem I am facing in the installation via this ticket. Please help me

Apr 24

Ajay Singh Chauhan, ialibay2

Apr 23

wanted to be a contributor

Hi, I notice you've already asked this question on the mailing list a day or so ago and go a

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wanted to be a contributor

Hi, I notice you've already asked this question on the mailing list a day or so ago and go a

Apr 23

Oliver Beckstein

Apr 22

adding additional "simple" analysis tools?

Hi Devs, In the discussion on the nuclear acid analysis module rewrite, it came also up that we don

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adding additional "simple" analysis tools?

Hi Devs, In the discussion on the nuclear acid analysis module rewrite, it came also up that we don

Apr 22

Uma Kadam, … Jonathan Barnoud6

Apr 22

Regarding Type Hinting

Hi, Don't worry. It is not a big deal. Jonathan On 22 Apr 2022 00:27, Uma Kadam <umakadam354@

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Regarding Type Hinting

Hi, Don't worry. It is not a big deal. Jonathan On 22 Apr 2022 00:27, Uma Kadam <umakadam354@

Apr 22

Ajay Singh Chauhan, Micaela Matta2

Apr 21

Hello, everyone is welcome to contribute to MDAnalysis any time of the year :) Cheers Micaela On

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Hello, everyone is welcome to contribute to MDAnalysis any time of the year :) Cheers Micaela On

Apr 21

Ajay Singh Chauhan, Jonathan Barnoud3

Apr 20

For GSoC selection, I have submitted my Proposal before deadline.

sir can I work as contributor in MD Analysis until may 20 th? On Wednesday, April 20, 2022 at 7:35:05

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For GSoC selection, I have submitted my Proposal before deadline.

sir can I work as contributor in MD Analysis until may 20 th? On Wednesday, April 20, 2022 at 7:35:05

Apr 20

anir...@gmail.com, … Oliver Beckstein6

Apr 20

Regarding Benchmarking and Performanc Optimization

Hi Oliver! Thanks a lot for your feedback. I tried to incorporate what you said to the best of my

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Regarding Benchmarking and Performanc Optimization

Hi Oliver! Thanks a lot for your feedback. I tried to incorporate what you said to the best of my

Apr 20

Adesoji Nurudeen, ialibay2

Apr 19

GSoC participant intro

Dear Adesoji, Unfortunately I can't seem to see any record of a submitted GSoC proposal on the

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GSoC participant intro

Dear Adesoji, Unfortunately I can't seem to see any record of a submitted GSoC proposal on the

Apr 19

krishna vaishnav, ialibay4

Apr 19

Proposal for Type hinting

Dear Krishna Sharma, Unfortunately the deadline for both submitting proposals and completing the

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Proposal for Type hinting

Dear Krishna Sharma, Unfortunately the deadline for both submitting proposals and completing the

Apr 19

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