Update pyobjcryst: add QPA example, add notebooks to doc... #26
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Add colours to powder pattern plot for labels of multiple phases. Add access to Crystal.GetWeight(), ScatteringPowerAtom.GetAtomicWeight(), PowderPattern.GetScaleFactor()
…from sources, API docs for all classes, VFN contact. Replace m2r by m2r2 for sphinx.
…alysis example. Prepare for version 2.2.1
* commit '2527fad516f9193b908a39dc480ef32d395fc90d':
…mple notebooks in the sphinx output.
…SpaceGroupExplorer::Run() and RunAll(). Small doc correction.
…row an exception if the corresponding ScatteringPower have not already been added to the Crystal.
Collaborator
Author
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@st3107 @sbillinge this PR depends on diffpy/libobjcryst#16, hence all the tests failing |
Contributor
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@vincefn No worries. I saw that the PR only changed the docs. It should be fine to merge. Is it ready for merging? |
Collaborator
Author
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It should be fine for merging (after you have merged diffpy/libobjcryst#16) but there are a few changes besides the docs. I don't expect any issue from the computational changes but at least check against diffpy-CMI that the following is OK:
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Contributor
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I will first merge and then do a check. |
Collaborator
Author
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Hi @st3107 - thanks for the merge. Could you also tag the new versions - first on libobjcryst (v2021.1.2), then on pyobjcryst (v2.2.1) - since this is needed to trigger the automatic release of new packages ? |
Contributor
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Sure. Thank you for letting me know. I will merge that.
…On Thu, Dec 2, 2021 at 6:41 PM Vincent Favre-Nicolin < ***@***.***> wrote:
Hi @st3107 <https://github.com/st3107> - thanks for the merge. Could you
also tag the new versions - first on libobjcryst (v2021.1.2), then on
pyobjcryst (v2.2.1) - since this is needed to trigger the automatic release
of new packages ?
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Typos: i mean "tag" that
…On Fri, Dec 3, 2021 at 4:01 PM Songsheng Tao ***@***.***> wrote:
Sure. Thank you for letting me know. I will merge that.
On Thu, Dec 2, 2021 at 6:41 PM Vincent Favre-Nicolin <
***@***.***> wrote:
> Hi @st3107 <https://github.com/st3107> - thanks for the merge. Could you
> also tag the new versions - first on libobjcryst (v2021.1.2), then on
> pyobjcryst (v2.2.1) - since this is needed to trigger the automatic release
> of new packages ?
>
> —
> You are receiving this because you were mentioned.
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> <#26 (comment)>,
> or unsubscribe
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Hi @st3107 @sbillinge - sorry to bother you again, but could you do the tag of libobjcryst and pyobjcryst ? I'm assuming this will trigger the update of the conda packages and this is required to advertise this new version. Thanks ! |
Contributor
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Songsheng, do you need help with this? Just let me know.
…On Sat, Dec 11, 2021, 6:35 AM Vincent Favre-Nicolin < ***@***.***> wrote:
Hi @st3107 <https://github.com/st3107> @sbillinge
<https://github.com/sbillinge> - sorry to bother you again, but could you
do the tag of libobjcryst and pyobjcryst ? I'm assuming this will trigger
the update of the conda packages and this is required to advertise this new
version. Thanks !
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Sorry for the late reply. I pushed the tags. The build is not triggered. My
travis account shows that I am not in the diffpy organization and I cannot
see any repos in the diffpy group.
On Sat, Dec 11, 2021 at 7:16 AM Simon Billinge ***@***.***>
wrote:
… Songsheng, do you need help with this? Just let me know.
On Sat, Dec 11, 2021, 6:35 AM Vincent Favre-Nicolin <
***@***.***> wrote:
> Hi @st3107 <https://github.com/st3107> @sbillinge
> <https://github.com/sbillinge> - sorry to bother you again, but could
you
> do the tag of libobjcryst and pyobjcryst ? I'm assuming this will trigger
> the update of the conda packages and this is required to advertise this
new
> version. Thanks !
>
> —
> You are receiving this because you were mentioned.
> Reply to this email directly, view it on GitHub
> <#26 (comment)>,
or
> unsubscribe
> <
https://github.com/notifications/unsubscribe-auth/ABAOWUL7YJEL36ULBHBLXEDUQMZRVANCNFSM5I5XVPXA
>
> .
> Triage notifications on the go with GitHub Mobile for iOS
> <
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I really don't know much about the conda build - for the conda-forge channel is this triggered by updating https://github.com/conda-forge/pyobjcryst-feedstock ? |
Contributor
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I am looping in Connor who is our local expert on this currently. Connor,
can you help with this?
S
…On Wed, Dec 15, 2021 at 1:50 PM Vincent Favre-Nicolin < ***@***.***> wrote:
I really don't know much about the conda build - for the conda-forge
channel is this triggered by updating
https://github.com/conda-forge/pyobjcryst-feedstock ?
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Physicist, Brookhaven National Laboratory
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Contributor
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The conda forge pipeline is triggered by the PR to the feed-stock repo. I
will make a PR layer. Here, I am talking about the CI in our
diffpy/pyobjcryst and diffpy/libobjcryst repos. This CI is for the build
and test of the software. I remembered that it was working before. However,
I cannot see any reports from the CI on travis.com and I cannot access any
diffpy repo on travis.com. It seems that I was blocked out of the diffpy
organization on travis.com.
…On Wed, Dec 15, 2021 at 1:50 PM Vincent Favre-Nicolin < ***@***.***> wrote:
I really don't know much about the conda build - for the conda-forge
channel is this triggered by updating
https://github.com/conda-forge/pyobjcryst-feedstock ?
—
You are receiving this because you were mentioned.
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<#26 (comment)>, or
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*Songsheng Tao*
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Contributor
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I think I need to be added as a member of the diffpy organization on the
travis.com. @sbillinge I will investigate how to do that and I will send
you the info and then you can add me.
…On Wed, Dec 15, 2021 at 1:58 PM Songsheng Tao ***@***.***> wrote:
The conda forge pipeline is triggered by the PR to the feed-stock repo. I
will make a PR layer. Here, I am talking about the CI in our
diffpy/pyobjcryst and diffpy/libobjcryst repos. This CI is for the build
and test of the software. I remembered that it was working before. However,
I cannot see any reports from the CI on travis.com and I cannot
access any diffpy repo on travis.com. It seems that I was blocked out of
the diffpy organization on travis.com.
On Wed, Dec 15, 2021 at 1:50 PM Vincent Favre-Nicolin <
***@***.***> wrote:
> I really don't know much about the conda build - for the conda-forge
> channel is this triggered by updating
> https://github.com/conda-forge/pyobjcryst-feedstock ?
>
> —
> You are receiving this because you were mentioned.
> Reply to this email directly, view it on GitHub
> <#26 (comment)>,
> or unsubscribe
> <https://github.com/notifications/unsubscribe-auth/AI27ND4RLESZUHU4S43TIQLURDPQDANCNFSM5I5XVPXA>
> .
> Triage notifications on the go with GitHub Mobile for iOS
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> or Android
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>
>
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*Songsheng Tao*
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347-749-7947
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347-749-7947
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This PR:
RefinableObj.xml()convenience function has been addedXMLInput()on a Crystal could lead to a crash if the structure was not empty and the scattering powers where added manually (not by importing a Molecule). DeleteRefParInDestructor is now correctly taken into account there, also with a hook to re-use existing scattering power when possible to avoid (minimise) memory leaks.urllib.request.urlopenm2rbym2r2for sphinx as m2r seems abandonednbsphinxandnbsphinx-link). The javascript 3D crystal views are even preserved.Let me know if that's OK. I tried to change the version to 2.2.1 but not sure I got all the right places..