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Volcano plot dividers fix, new concentration scaler, closed-form shomate regression, shomate adsorbate for Cp correction, griddata deprecation fix. #120

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merged 21 commits into from
Jul 26, 2019

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A concentration scaler has been added to map TOF as a function of gas concentrations.
Shomate regression is now performed in closed form, using LSQR.
Adsorbates thermal corrections can now be accounted for with Shomate correlations.
Switched griddata from mlab to scipy since the former has been deprecated in recent versios of matplotlib.

ajmedford and others added 6 commits May 30, 2019 13:46
Merge pull request SUNCAT-Center#117 from medford-group/master
A concentration scaler has been added to map TOF as a function of gas concentrations.
Shomate regression is now performed in closed form, using LSQR.
Adsorbates thermal corrections can now be accounted for with Shomate correlations.
A concentration scaler has been added to map TOF as a function of gas concentrations.
Shomate regression is now performed in closed form, using LSQR.
Adsorbates thermal corrections can now be accounted for with Shomate correlations.
A concentration scaler has been added to map TOF as a function of gas concentrations.
Shomate regression is now performed in closed form, using LSQR.
Adsorbates thermal corrections can now be accounted for with Shomate correlations.
Switched griddata from mlab to scipy since the former has been deprecated in recent versios of matplotlib.
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@mhangaard and @ajmedford, do you know what this issue is with Travis CI?

rm: cannot remove '/dev/shm': Device or resource busy
The command "sudo rm -rf /dev/shm" failed and exited with 1 during .

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mhangaard commented Jul 24, 2019

@mhangaard and @ajmedford, do you know what this issue is with Travis CI?

rm: cannot remove '/dev/shm': Device or resource busy
The command "sudo rm -rf /dev/shm" failed and exited with 1 during .

No I have never seen it. Clearly a CI issue. I do not see what business CatMAP would in the devices directory.

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@gusmaogabriels I am also sure this is a CI issue, though I don't ever remember setting anything like this up. That was years ago though, so maybe I have forgotten.

@mhangaard Do you know who currently maintains the CI?

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gusmaogabriels commented Jul 25, 2019

@ajmedford, @mhangaard,
We might have to drop python<3.5 compatibility or split branches since ASE has dropped it in its latest version. viz: https://wiki.fysik.dtu.dk/ase/install.html

Newer versions are now building just fine on CI.
https://travis-ci.org/SUNCAT-Center/catmap/builds/563681532

@gusmaogabriels gusmaogabriels changed the title New scaler, closed-form shomate regression, shomate adsorbate for Cp correction, griddata deprecation fix. Volcano plot dividers fix, new concentration scaler, closed-form shomate regression, shomate adsorbate for Cp correction, griddata deprecation fix. Jul 26, 2019
@gusmaogabriels gusmaogabriels merged commit 6490a59 into SUNCAT-Center:master Jul 26, 2019
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I have centralized the ase string2symbol import in the catmap.__init__ to be able to capture python<3.5 and >=3.5. All submodules are importing this specific module from catmap. requirements.txt and setup.py have been modified to freeze ase installation at version 3.17 for python<3.5.

gusmaogabriels added a commit to medford-group/catmap that referenced this pull request Jul 26, 2019
Merge pull request SUNCAT-Center#120 from medford-group/master
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3 participants