Support integer cell params

[eimrek]

We had a Materials Cloud seekpath tool user complain that a valid QE input is not working [1].

I looked into it, and it seemed to come from the fact that the zeroes were integers (no decimal point).

Same issue has arisen a while ago: fixes #51

Took a while to go through the regexes, but the issue stems from here

qe-tools/src/qe_tools/parsers/_input_base.py

Lines 566 to 577 in ee3f7d7

	(
	\s+ # White space between numbers
	[-|+]? # Plus or minus in front of the number (optional)
	(\d* # optional decimal in the beginning .0001 is ok, for example
	[\.] # There has to be a dot followed by
	\d+) # at least one decimal
	| # OR
	(\d+ # at least one decimal, followed by
	[\.]? # an optional dot
	\d*) # followed by optional decimals
	([E|e|d|D][+|-]?\d+)? # optional exponents E+03, e-05, d0, D0
	){2} # I expect three float values

This matches 1) \s+ (whitespace); and 2) a number. Not fully sure why, but if i add extra parentheses around the number part, everything works correctly.

But together with this issue, i refactored the whole script a bit, as this number-matching-pattern was duplicated in many places. I defined it as a constant, added parenthesis around it, so it's safe and just used that constant everywhere a number needed to be matched. i think it's more understandable and maintainable this way.

Additionally i added a test that would have failed before.

cc @giovannipizzi

[1]:

&control
    outdir = './out_nacl'
    prefix = 'nacl'
    calculation = 'scf'
    tprnfor = .true.
    tstress = .true.
    pseudo_dir = './pseudo/'
 /
 &system
    ibrav = 0
    nat = 8
    ntyp = 2
    ecutwfc = 70.0
 /
 &electrons
    diagonalization = 'david'
    conv_thr = 1.0d-9
 /
ATOMIC_SPECIES
 Na  22.98976928 Na.paw.z_9.ld1.psl.v1.0.0-low.upf
 Cl  35.453      Cl.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
 Na   0.0000000000000000  0.0000000000000000  0.0000000000000000
 Na   0.0000000000000000  0.5000000000000000  0.5000000000000000
 Na   0.5000000000000000  0.0000000000000000  0.5000000000000000
 Na   0.5000000000000000  0.5000000000000000  0.0000000000000000
 Cl   0.5000000000000000  0.5000000000000000  0.5000000000000000
 Cl   0.5000000000000000  0.0000000000000000  0.0000000000000000
 Cl   0.0000000000000000  0.5000000000000000  0.0000000000000000
 Cl   0.0000000000000000  0.0000000000000000  0.5000000000000000
CELL_PARAMETERS angstrom
 5.6903014761756712 0 0
 0 5.6903014761756712 0
 0 0 5.6903014761756712
K_POINTS automatic
8 8 8 1 1 1

[codecov-commenter]

Codecov Report

All modified lines are covered by tests ✅

Comparison is base (ee3f7d7) 89.87% compared to head (b2a5657) 89.89%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main      #71      +/-   ##
==========================================
+ Coverage   89.87%   89.89%   +0.02%     
==========================================
  Files          10       10              
  Lines         464      465       +1     
==========================================
+ Hits          417      418       +1     
  Misses         47       47              

Files	Coverage Δ
src/qe_tools/parsers/_input_base.py	88.25% <100.00%> (+0.03%)	⬆️

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[sphuber]

Thanks @eimrek changes to the regex look ok to me. Just a suggestion for cleaning up the test a bit

[sphuber]

Thanks @eimrek