new pre-release PDFgui version - looking for testers
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Simon J. L. Billinge
Feb 7, 2025, 4:52:54 PMFeb 7
to diffpy-users
Dear PDFgui and PDFpdffit2 users.We have a pre-release version of updated versions of these codes that is ready for testing and we are looking for volunteers willing to test it.This version of the code runs on latest Python versions and fixes a number of bugs that have been reported over the years (thanks for reporting!).If you are interested in testing this for us, please install it using the instructions below. Please report any issues, bugs or comments back here (or even better as issues at the PDFgui issues page), ideally in the next week or so. Thanks so much! If all goes well we can expect a full release in one or two weeks.Installation instructions (Windows, Linux, macOS non-arm64):
Instructions for Mac-OS-arm64:
Thanks so much for your support!
Joseph Ferrara
Feb 8, 2025, 11:02:26 AMFeb 8
to diffpy...@googlegroups.com
Simon,
Good morning. I tried the installation steps as described and get the messages below. Any suggestions?
Joe
conda install wxpython diffpy.utils diffpy.pdffit2 matplotlib-base pycifrw
Channels:
- defaults
Platform: win-64
Collecting package metadata (repodata.json): done
Solving environment: | warning libmamba Added empty dependency for problem type SOLVER_RULE_UPDATE
failed
LibMambaUnsatisfiableError: Encountered problems while solving:
- nothing provides requested pycifrw
- nothing provides requested diffpy.utils
- nothing provides requested diffpy.pdffit2
- package wxpython-4.0.1-py27he84f9a6_0 requires python >=2.7,<2.8.0a0, but none of the providers can be installed
Could not solve for environment specs
The following packages are incompatible
├─ diffpy.pdffit2 does not exist (perhaps a typo or a missing channel);
├─ diffpy.utils does not exist (perhaps a typo or a missing channel);
├─ pin-1 is installable and it requires
│ └─ python 3.13.* , which can be installed;
├─ pycifrw does not exist (perhaps a typo or a missing channel);
└─ wxpython is not installable because there are no viable options
├─ wxpython [4.0.1|4.0.2|4.0.3|4.0.4] would require
│ └─ python >=2.7,<2.8.0a0 , which conflicts with any installable versions previously reported;
├─ wxpython [4.0.1|4.0.2|4.0.3] would require
│ └─ python >=3.5,<3.6.0a0 , which conflicts with any installable versions previously reported;
├─ wxpython [4.0.1|4.0.2|4.0.3|4.0.4] would require
│ └─ python >=3.6,<3.7.0a0 , which conflicts with any installable versions previously reported;
└─ wxpython [4.0.2|4.0.3|4.0.4] would require
└─ python >=3.7,<3.8.0a0 , which conflicts with any installable versions previously reported.
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Simon Billinge
Feb 8, 2025, 12:08:58 PMFeb 8
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Hi Joe,
Thanks for testing, and thanks for reporting!
To make things work on your setup you have to add the conda-forge channel.
To permanently add it (we recommend this but it will apply to all your projects so use discretion) type
```
conda config --add channels conda-forge
```
and then rerun all the other commands. After this, conda will always look first in conda-forge before looking elsewhere for packages.
A less permanent fix is to just have the current install look in conda-forge. In this case, add `-c conda-forge` to each instruction that contains `conda install`. So, for example, replace
```
conda install wxpython diffpy.utils diffpy.pdffit2 matplotlib-base pycifrw
```
with
```
conda install -c conda-forge wxpython diffpy.utils diffpy.pdffit2 matplotlib-base pycifrw
```
and everything should work. Note, that you don't do that for any commands that contain `pip install`
Thanks again, and good luck!
S
On Sat, Feb 8, 2025, 11:02 AM Joseph Ferrara <jdferr...@gmail.com> wrote:
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Joseph Ferrara
Feb 9, 2025, 6:35:06 AMFeb 9
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Simon,
Your suggestion worked. I'll let you know how it goes as I test the new version.
Thank you,
Joe
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CANugsUEjZbkgpLpiJ%2ByBRSUAZMYb2ToNYoQqAeMhM3UprxHn-w%40mail.gmail.com.
Ranjith Devaraj
Feb 9, 2025, 12:15:09 PMFeb 9
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Greetings of the day Dr. Billinge
I was trying to install the latest version of PDFgui on my mac with the following configuration as in the below screenshot but I got the error as seen in the screenshot below while not being able to install require your help in this regard.
Thanks much,
RANJITH DEVARAJ
PhD (Candidate), Mechanical and Aerospace Engineering
“Dream is not something that you see in sleep but is something which doesn't let you sleep...” |
Simon Billinge
Feb 9, 2025, 12:20:34 PMFeb 9
to diffpy...@googlegroups.com
Interesting, thanks for this Ranjith! We will look into it.
Please could you redo the first command (the one with the -c conda-forge) but without the keyboard interrupt so we can see which packages are failing to resolve there? I guess you have a Mac M1 or M2, is it right?
S
On Sun, Feb 9, 2025 at 12:15 PM Ranjith Devaraj <ranjith...@gmail.com> wrote:
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--
Simon Billinge
Professor,
Department of Applied Physics and Applied Mathematics
Columbia University
Ranjith Devaraj
Feb 9, 2025, 1:33:42 PMFeb 9
to diffpy...@googlegroups.com
I did run both the codes, Dr. Billinge and was unsuccessful.
after running "conda install -c conda-forge wxpython diffpy.utils diffpy.pdffit2 matplotlib-base pycifrw"
the installation gets into a loop below is the results after running the above command.
I am using intel based macbook pro (mid-2012) version with i7 processor.
RANJITH DEVARAJ
PhD (Candidate), Mechanical and Aerospace Engineering
“Dream is not something that you see in sleep but is something which doesn't let you sleep...” |
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CANugsUHNz4rPPvZaDFD%2BQbCUz2Ddc_1ROoD92szaRAV6RUJ1mg%40mail.gmail.com.
Ranjith Devaraj
Feb 9, 2025, 1:39:04 PMFeb 9
to diffpy...@googlegroups.com
My bad ill let the code run.
regards.
RANJITH DEVARAJ
PhD (Candidate), Mechanical and Aerospace Engineering
“Dream is not something that you see in sleep but is something which doesn't let you sleep...” |
Ratel-Ramond Nicolas
Feb 10, 2025, 9:12:28 AMFeb 10
to diffpy...@googlegroups.com
Dear Simon,
I have successfully installed and run the new PDFgui version on my Ubuntu 20.04 machine.
Thanks for sharing this program.
Best regards,
Nicolas
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CAKXBzT3RrK3ByobVCLTVmfXbkcvrheLVP_Lts1-2-TYH0RKVZg%40mail.gmail.com.
Simon Billinge
Feb 10, 2025, 9:26:44 AMFeb 10
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Thanks Nicolas.
On Mon, Feb 10, 2025 at 9:12 AM Ratel-Ramond Nicolas <rateln...@gmail.com> wrote:
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/ab9be717-447c-45bd-bb1e-0838bb9ac6e5%40gmail.com.
Monica Dapiaggi
Feb 11, 2025, 6:23:15 AMFeb 11
to diffpy...@googlegroups.com
same here, everything (with the conda-forge) worked for ubuntu 24.04.1
it looks nice and seems to be working fine. It reads the old ddp3 files with no problem.
I'll do more in the next few days
Thanks!
Monica
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CANugsUFLFdRY27iSf7Sud38XhOUHCdHZizTtC7X6CKzT8dYZUA%40mail.gmail.com.
Simon Billinge
Feb 11, 2025, 8:03:15 AMFeb 11
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Thanks Monica!
On Tue, Feb 11, 2025 at 6:23 AM Monica Dapiaggi <mdap...@gmail.com> wrote:
To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/20106b6e-7e8f-42b6-aedd-108b755da8fa%40gmail.com.
Wanuk Choi
Feb 11, 2025, 12:32:48 PMFeb 11
to diffpy-users
Dear Simon,
Hello. I tried to install the new version using ANACONDA.
I successfully input the following prompt, and installed the new version.
conda create -n pdfgui313rc python=3.13
conda activate pdfgui313rc
conda install wxpython diffpy.utils diffpy.pdffit2 matplotlib-base pycifrw
pip install diffpy.pdfgui==3.1.0rc8 --no-deps
After installing it, what do I have to do to run pdfgui?
//
Microsoft Windows [Version 10.0.22631.4751]
(c) Microsoft Corporation. All rights reserved.
(base) C:\Users\wanuk>conda activate pdfgui313rc
(pdfgui313rc) C:\Users\wanuk>
(base) C:\Users\wanuk>conda activate pdfgui313rc
(pdfgui313rc) C:\Users\wanuk>
//
after activating pdfgui313rc, should I type some more commands?
Sincerely,
-Wanuk
2025년 2월 8일 토요일 오전 6시 52분 54초 UTC+9에 Simon J. L. Billinge님이 작성:
Wanuk Choi
Feb 11, 2025, 12:38:50 PMFeb 11
to diffpy-users
In anaconda, I found pdfgui icon.
when I install it, and run following error message occurred.
//
LibMambaUnsatisfiableError: Encountered problems while solving:
- nothing provides wxpython 3.* needed by diffpy.pdfgui-1.1.2-py27he35c5bd_2
Could not solve for environment specs
The following packages are incompatible
├─ diffpy.pdfgui is installable with the potential options
│ ├─ diffpy.pdfgui 1.1.2 would require
│ │ └─ matplotlib 1.* but there are no viable options
│ │ ├─ matplotlib 1.5.3 would require
│ │ │ └─ numpy 1.10* , which does not exist (perhaps a missing channel);
│ │ ├─ matplotlib 1.5.3 would require
│ │ │ └─ python 3.4* but there are no viable options
│ │ │ ├─ python 3.4.5 would require
│ │ │ │ └─ vc 10.* , which does not exist (perhaps a missing channel);
│ │ │ └─ python 3.4.5 would require
│ │ │ └─ vs2010_runtime, which does not exist (perhaps a missing channel);
│ │ └─ matplotlib 1.5.3 would require
│ │ └─ pyqt 4.11.* , which requires
│ │ └─ qt 4.8.* , which does not exist (perhaps a missing channel);
│ ├─ diffpy.pdfgui 1.1.2 would require
│ │ └─ wxpython 3.* , which does not exist (perhaps a missing channel);
│ ├─ diffpy.pdfgui [1.4.0.post1|1.4.2|...|3.0.5] would require
│ │ └─ python >=3.8,│ ├─ diffpy.pdfgui [1.4.0.post1|1.4.2|...|3.0.5] would require
│ │ └─ python >=3.9,│ ├─ diffpy.pdfgui [1.4.2|1.4.3|...|2.0.0] would require
│ │ └─ python >=3.7,│ ├─ diffpy.pdfgui [2.0.0|2.0.1|2.0.2|2.0.3|3.0.5] would require
│ │ └─ python >=3.10,│ └─ diffpy.pdfgui 3.0.5 would require
│ └─ python >=3.11,└─ pin-1 is not installable because it requires
└─ python 3.13.* , which conflicts with any installable versions previously reported.
Pins seem to be involved in the conflict. Currently pinned specs:
- python 3.13.* (labeled as 'pin-1')
//
2025년 2월 12일 수요일 오전 2시 32분 48초 UTC+9에 Wanuk Choi님이 작성:
Simon Billinge
Feb 11, 2025, 1:26:58 PMFeb 11
to diffpy...@googlegroups.com
Dear Wanuk,
After following the instructions above to install the pre-release version of pdfgui in an environment called pdfgui313rc (you could give it a different name if you like) you would type in a terminal:
conda activate pdfgui313rc
then simply type pdfgui and wait for it to start up.
On Tue, Feb 11, 2025 at 12:38 PM Wanuk Choi <wanu...@gmail.com> wrote:
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Simon Billinge
Feb 11, 2025, 1:27:56 PMFeb 11
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btw, this is a pre-release version that we are testing, so if you are less experienced with using these tools, you may want to wait for the full release, which should be easier to install and use.
S
Monica Dapiaggi
Feb 12, 2025, 3:58:57 AMFeb 12
to DiffPy users
Dear all,
Installation worked perfectly (with condo-forge on the command line) also with MacOs arm64
It opens ddp3 projects and the fit procedure works
Even *looks* better!
Best,
Monica
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Simon Billinge
Feb 12, 2025, 8:40:21 AMFeb 12
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haha, thanks Monica!
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Monica Dapiaggi
Feb 12, 2025, 8:55:40 AMFeb 12
to DiffPy users
shall I test it more (for the GUI or for the calculation core)?
best
Monica
> To view this discussion visit https://groups.google.com/d/msgid/diffpy-users/CANugsUHe1nUfePWofT4_nD-%3D%3Dn-eEvdADhDSgp5Oxm-j%2BEh2ZA%40mail.gmail.com.
best
Monica
Simon Billinge
Feb 12, 2025, 9:03:13 AMFeb 12
to diffpy...@googlegroups.com
we are just looking for any major bugs. The more things you do with it, the more things will get tested in case they are broken, but we are getting reassured that there are not big things broken.
Some known bugs are not fixed. For example, the code still can't work out what to do with ions and the cif file has to be manually edited, as before. This is on our list for a future release. But mostly we want to make sure that the things we did to make it run with numpy 2 on python up to 3.13 on all platforms with latest versions of wx (the gui) haven't introduced any bugs that haven't found ourselves and fixed already. We will make a full release probably this weekend as long as there is no big bug found, and then everyone will be testing it! :)
Thanks so much Monica!
S
On Wed, Feb 12, 2025 at 8:55 AM Monica Dapiaggi <monica....@unimi.it> wrote:
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