Re: [Ifeffit] Larch 0.9.47

2020-03-03 Thread Matt Newville
Hi Garret,


On Tue, Mar 3, 2020 at 8:01 AM Garret Bland  wrote:

> Hi All,
> I tried to reinstall anaconda (Windows 10) and create a new environment to
> install the newest version of larch. It gave me the following error:
>
> conda install -yc GSECARS xraylarch
> Collecting package metadata (current_repodata.json): done
> Solving environment: failed with initial frozen solve. Retrying with
> flexible solve.
> Solving environment: failed with repodata from current_repodata.json, will
> retry with next repodata source.
> Collecting package metadata (repodata.json): done
> Solving environment: failed with initial frozen solve. Retrying with
> flexible solve.
> Solving environment: -
> Found conflicts! Looking for incompatible packages.
> This can take several minutes.  Press CTRL-C to abort.
> failed
>

Sorry for the trouble.  It seems like updating from a previous release is
not working as well as I hoped.  I'm not sure what that error *really*
means, but I have also seen some Anaconda environments be either very, very
slow to "solve environment" or fail when I'm pretty sure it really should
succeed.

Slightly conda-specific, but: It should definitely be the case that doing
an "conda update --all" or making a completely new environment and
installing into that should work too.  I'm reluctant to expect most users
to have to install / update with conda, but I also think it should work.

>
> I then installed pip on my virtual environment and used pip install
> xraylarch. That seemed to work for me.
>

OK, yes.  For the Python-enabled users, `pip install xraylarch` should work
for most work (including all the XAFS functionality).  It will not install
some optional packages (notably tomopy), but that should be OK unless
you're doing fluorescence tomography.

Just for completeness and to prove that all three systems have their own
challenges, `pip install xraylarch` will work on Windows and MacOS, but
will work on Linux only if wxPython has already somehow been installed.  A
binary package is not available for "Linux" and compiling from source on
Linux is not trivial (these two things are related).

Anyway, I'm glad to hear you've got something working.

--Matt
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Re: [Ifeffit] Larch 0.9.47

2020-03-03 Thread Garret Bland
Hi All,
I tried to reinstall anaconda (Windows 10) and create a new environment to
install the newest version of larch. It gave me the following error:

conda install -yc GSECARS xraylarch
Collecting package metadata (current_repodata.json): done
Solving environment: failed with initial frozen solve. Retrying with
flexible solve.
Solving environment: failed with repodata from current_repodata.json, will
retry with next repodata source.
Collecting package metadata (repodata.json): done
Solving environment: failed with initial frozen solve. Retrying with
flexible solve.
Solving environment: -
Found conflicts! Looking for incompatible packages.
This can take several minutes.  Press CTRL-C to abort.
failed

I then installed pip on my virtual environment and used pip install
xraylarch. That seemed to work for me.
thanks,
Garret

On Mon, Mar 2, 2020 at 5:27 PM Matt Newville 
wrote:

> Hi Stefan, Edmund,
>
> Thanks - and sorry that the update didn't work.  I think I understand why
> that is, as I took out some "requirements" for the conda package.  I will
> update that package to put the pyepics requirement back in, especially as
> it really needs to be updated since Python 3.7.6 broke pyepics (no,
> really... long story, and we have a work-around).  I do think that doing a
> "conda update --all" might have worked, but re-installing is probably the
> safest bet.
>
>
>
> On Mon, Mar 2, 2020 at 3:54 AM Edmund Welter 
> wrote:
>
>> Dear Matt, Stefan,
>>
>> I fear it is the same on my Ubuntu 16.04 desktop. After updating I get
>> the error messages shown in the attached text file when i try to start
>> larch in the terminal.
>>
>> Cheers,
>>
>> Edmund
>>
>>
>> On 02.03.20 10:36, Mangold, Stefan (IPS) wrote:
>>
>> Dear all,
>>
>> tried the upgrade under anaconda3, on MacOs10.12.6. after the upgrade
>> nothing worked any more
>>
>> did the following steps:
>>
>> conda update --all
>> conda install -yc GSECARS xraylarch
>> larch -m
>>
>> and
>> pip install pyshortcuts==1.4
>> larch -m
>>
>> nothing worked anymore. It worked again after a complete delete and
>> re-install of the actual version of anaconda3
>>
>> Best regards
>>
>> Stefan Mangold
>>
>> Am 28.02.2020 um 21:53 schrieb Matt Newville > >:
>>
>> Hi Everyone,
>>
>> Larch 0.9.47 is now available, with installers and source code at
>> https://xraypy.github.io/xraylarch/installation.html.   For python
>> users, there is a plain python package available on PyPI and conda
>> packages for Anaconda Python.  See the installation docs for more
>> details.
>>
>> There have been several improvements and bug fixes, especially for the
>> XAS Viewer application and for XRF modeling in the nearly six months since
>> the last release.  In particular, there have been two improvements to basic
>> XAFS and XANES data processing, both based on user reports and comparisons
>> to older versions of Ifeffit/Athena and give a noticeable change in XAFS
>> and XANES processing.
>>
>> First, the ranges used in by the pre_edge() function for finding the edge
>> step for normalization are now better determined from the actual data range
>> rather than simply being hard-wired numbers.  These improvements were long
>> over-due and give noticeably better default results for XANES data,
>> especially for relatively low-energy edges such as S and Cl K edges.
>>
>> When reading Athena Project files (say, to import into XAS Viewer), the
>> pre-edge and normalization ranges from the Athena Project file will be
>> preserved.  When reading in new raw data, or if you select the "Use Default
>> Setting" button on the Normalization Panel for any group in XAS Viewer, the
>> newer defaults will be used.   You can always alter these values, but in
>> playing around with this with a range of datasets, the new defaults seem to
>> give a noticeable improvement in almost all cases and rarely bad.
>>
>> Second, as a few users have pointed out or gently hinted at over many
>> months, there were sometimes significant differences in the background
>> removals between classic Autobk/Ifeffit/Athena and Larch, with Larch
>> sometimes being noticeably and inexplicably worse. I believe this involved
>> two different problems.  One was introduced a while back when implementing
>> an estimate of delta_chi - the variance in chi due to the background
>> subtraction. This estimate is important, but I botched some of the
>> configurations of the number of knots, fit range, and Rbkg. The other
>> problem was that "spline clamps" were just done too differently in Larch
>> and Ifeffit/Athena.
>>
>> I believe this is now working much better: the background results are
>> much more consistent, and do not occasionally get "very bad".  They also
>> happen to be generally closer to Autobk/Ifeffit/Athena, and perhaps
>> slightly better because the fit range in R-space is now more consistently
>> determined (instead of wandering +/- a few R data points around Rbkg where
>> the misfit will often be the largest). In addition,