`energy' key cannot be uploaded

[gabor1]

the following file fails to upload:

1
energy=-1  Lattice="9.15861600       0.00000000       0.00000000       0.00000000       9.15861600       0.00000000       0.00000000       0.00000000       9.15861600" Properties=species:S:1:pos:R:3
C               5.58246953      1.38810732      3.89455492     

the error given is

gc121mac:Version_9_GAP gabor$ abcd upload tmp.xyz
({'cell', 'calculator_parameters', 'derived', 'n_atoms', 'pbc', 'calculator_name', 'formula'}, {'positions', 'numbers'}, {'energy'}, {'energy'})
Traceback (most recent call last):

which is patently not true.

[fekad]

usage: abcd upload [-h] [-e EXTRA_INFOS] [-i] [--upload-duplicates]
                   [--upload-structure-duplicates]
                   [--upload-duplicates-replace]
                   path
...
  -i, --ignore_calc_results
                        Ignore calculators results/parameters

Decision: It should be the default. Because it is a yes/no question I would change -i, --include_calc_results

[gabor1]

Ok

-- Gábor

On 4 Nov 2019, at 18:58, Adam Fekete notifications@github.com wrote:

 usage: abcd upload [-h] [-e EXTRA_INFOS] [-i] [--upload-duplicates] [--upload-structure-duplicates] [--upload-duplicates-replace] path ... -i, --ignore_calc_results Ignore calculators results/parameters Decision: It should be the default. Because it is a yes/no question I would change -i, --include_calc_results

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[gabor1]

But can you make it so that when called for an atoms object the default is to process calculator results, but on the command line when reading a file, the default is not to process the calculator object

-- Gábor

On 4 Nov 2019, at 18:58, Adam Fekete notifications@github.com wrote:

 usage: abcd upload [-h] [-e EXTRA_INFOS] [-i] [--upload-duplicates] [--upload-structure-duplicates] [--upload-duplicates-replace] path ... -i, --ignore_calc_results Ignore calculators results/parameters Decision: It should be the default. Because it is a yes/no question I would change -i, --include_calc_results

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