v1.4.3 distributions for Mac Silicon and Noarch?

[matthewcarbone]

Hi there,

It looks like the latest version, v1.4.3, is not available for Mac Silicon and noarch. Are there plans for this release? I seemingly cannot use this code due to the following error in v1.4.0 (which I'm not actually sure is due to v1.4.0 or not):

$ conda create -n py3.10-Local-Structure-Modeling python=3.10 -y
$ conda activate py3.10-Local-Structure-Modeling
$ conda install -c conda-forge diffpy.pdffit2
$ pip install ipython

$ ipython

In [1]: from diffpy.pdffit2 import PdfFit

---------------------------------------------------------------------------

ImportError                               Traceback (most recent call last)
Cell In[1], line 1

----> 1 from diffpy.pdffit2 import PdfFit

File ~/miniforge3/envs/py3.10-Local-Structure-Modeling/lib/python3.10/site-packages/diffpy/pdffit2/__init__.py:25
     16 """PDFfit2 - real space structure refinement program.
     17 Classes:
     18     PdfFit
     19 Routines:
     20     redirect_stdout
     21 """
     24 from diffpy.pdffit2.version import __version__, __date__
---> 25 from diffpy.pdffit2.pdffit import PdfFit
     26 from diffpy.pdffit2.output import redirect_stdout
     27 from diffpy.pdffit2.pdffit2 import is_element

File ~/miniforge3/envs/py3.10-Local-Structure-Modeling/lib/python3.10/site-packages/diffpy/pdffit2/pdffit.py:29
     23 import six
     25 # Load pdffit2 and output modules to the current namespace.
     26 # Note that "import diffpy.pdffit2.output as output" would
     27 # crash with AttributeError when executed during imports of
     28 # parent packages.
---> 29 from diffpy.pdffit2 import pdffit2
     30 from diffpy.pdffit2 import output
     32 # helper routines

ImportError: cannot import name 'pdffit2' from partially initialized module 'diffpy.pdffit2' (most likely due to a circular import) (/Users/mc/miniforge3/envs/py3.10-Local-Structure-Modeling/lib/python3.10/site-packages/diffpy/pdffit2/__init__.py)

Any help would be appreciated! Thanks!

[sbillinge]

Thanks Matt. We do have plans to do the Mac releases. We have been working through our releases redoing them without setup.py and we didn't get to this yet, but I think the urgency is increasing, especially with the workaround for M2 chips apparently not working for M3:

CONDA_SUBDIR=osx-64 conda create -n pdfgui2 python=3.9

conda activate pdfgui2

conda config --env --set subdir osx-64

conda install -c conda-forge diffpy.pdfgui

pdfgui

This uses Rosetta to run the osx-64 code on the arm architecture, but we do need a native ARM build

[matthewcarbone]

@sbillinge thanks, Simon! For now I can probably just use a container to make it work.

[matthewcarbone]

@sbillinge in the meantime do you have any advice here? I really want to get this code working, even in a clean Docker container, but the v1.4.0 installation via conda appears to just not work due to this circular import error. Thanks in advance for your help.

[matthewcarbone]

I did ultimately get this working (v1.4.3) in a Docker container. Here's the instructions for Ubuntu 22.04 if it's helpful for you or anyone else. I've also included a few other quality of life installs here:

# Download base image ubuntu 22.04
FROM ubuntu:22.04

# Disable Prompt During Packages Installation
ARG DEBIAN_FRONTEND=noninteractive

# Install essentials
RUN apt -y update
RUN apt -y install aptitude
RUN aptitude -y install vim
RUN aptitude -y install wget
RUN aptitude -y install curl
RUN aptitude -y install build-essential
RUN aptitude -y install libgsl-dev

# Install miniconda on Linux
RUN mkdir -p ~/miniconda3
ARG ARCHITECTURE=aarch64
RUN wget "https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-${ARCHITECTURE}.sh" -O ~/miniconda3/miniconda.sh

# Initialize miniconda
RUN bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3
RUN rm -rf ~/miniconda3/miniconda.sh
RUN ~/miniconda3/bin/conda init bash
RUN ~/miniconda3/bin/conda init zsh

# Now install diffpy.pdffit2
# note that this requires the manual installation of gcc via build-essential
# and gsl via libgsl-dev
ARG PIP=/root/miniconda3/bin/pip
RUN "${PIP}" install "diffpy.pdffit2==1.4.3"

RUN rm -rf /var/lib/apt/lists/*

[sbillinge]

Thanks Matt

On Sat, May 11, 2024 at 10:41 AM Matthew Carbone @.***> wrote:

I did ultimately get this working (v1.4.3) in a Docker container. Here's the instructions for Ubuntu 22.04 if it's helpful for you or anyone else. I've also included a few other quality of life installs here:

Download base image ubuntu 22.04FROM ubuntu:22.04

Disable Prompt During Packages InstallationARG DEBIAN_FRONTEND=noninteractive

Install essentialsRUN apt -y updateRUN apt -y install aptitudeRUN aptitude -y install vimRUN aptitude -y install wgetRUN aptitude -y install curlRUN aptitude -y install build-essentialRUN aptitude -y install libgsl-dev

Install miniconda on LinuxRUN mkdir -p ~/miniconda3ARG ARCHITECTURE=aarch64RUN wget "https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-${ARCHITECTURE}.sh" -O ~/miniconda3/miniconda.sh

Initialize minicondaRUN bash ~/miniconda3/miniconda.sh -b -u -p ~/miniconda3RUN rm -rf ~/miniconda3/miniconda.shRUN ~/miniconda3/bin/conda init bashRUN ~/miniconda3/bin/conda init zsh

Now install diffpy.pdffit2# note that this requires the manual installation of gcc via build-essential# and gsl via libgsl-devARG PIP=/root/miniconda3/bin/pipRUN "${PIP}" install "diffpy.pdffit2==1.4.3"

RUN rm -rf /var/lib/apt/lists/*

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-- Simon Billinge Professor, Department of Applied Physics and Applied Mathematics Columbia University