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hello! i get an error when i run——python diffcsp/run.py data=perov_5 expname=reproduction_diffcsp_perov
diffcsp/run.py:172: UserWarning:
The version_base parameter is not specified.
Please spe…
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Test-h2co has a warning at the end
MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. RAMAN ACT. DEPOLARIZ.
1 86.452 B2 3.821881 0.672525 2.946837 0.750000
2 …
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given a structure (cif format)
```
data_image0
_chemical_formula_structural W3O9W3O9
_chemical_formula_sum "W6 O18"
_cell_length_a 3.899
_cell_length_b 7.298
_c…
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Issue overview
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Assessing the annual HVAC heating and (total) cooling consumption (using the ideal loads air system object) for different building orientations, covering the 360º-span,…
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An error in registering boundary conditions should be fatal. I believe it used to be fatal, and has now become a warning. An error in applying boundary conditions usually indicates a severe inconsiste…
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I have two versions of Psi4: one compiled with the Intel compiler (18.0.1 20171018) and linked with MKL, the other compiled with GCC 6.4.0 and linked with system BLAS/LAPACK. Both versions use Python …
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At least, perhaps we should avoid doing so - if it is needed in > 1 `command_line` then it should be under the source tree somewhere else
```
Grey-Area dials :) [main] $ git grep command_line src…
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In my use of `effmass` in a command line, the detection of effective masses in an electronic band structure sometimes fails.
My purpose in the use of `effmass` is the quick evalution of effective m…
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Hi Nathan,
Was trying out the package, and after installing as per instructions, and trying to run the Example, I get the following lengthy error when running run_CNN.py (relevant part bold). Any tho…
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In 99% of air, the main idea is to strip out all existing formatting and reapply "the one true way" that is defined by air. There are a few places where we want to make an exception to this, which rou…