Closed BvB93 closed 3 years ago
Merging #220 (fed3631) into master (986bb86) will increase coverage by
0.11%
. The diff coverage is56.79%
.
@@ Coverage Diff @@
## master #220 +/- ##
==========================================
+ Coverage 76.23% 76.34% +0.11%
==========================================
Files 61 61
Lines 6442 6443 +1
Branches 1110 1117 +7
==========================================
+ Hits 4911 4919 +8
+ Misses 1243 1232 -11
- Partials 288 292 +4
Impacted Files | Coverage Δ | |
---|---|---|
FOX/classes/multi_mol.py | 75.83% <54.54%> (+2.14%) |
:arrow_up: |
FOX/functions/adf.py | 68.75% <58.33%> (-31.25%) |
:arrow_down: |
FOX/io/read_psf.py | 81.88% <0.00%> (ø) |
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Xref https://github.com/nlesc-nano/auto-FOX/issues/202 and https://github.com/nlesc-nano/auto-FOX/issues/163.
Currently there are still two limitations for periodic ADF calculations:
The r_max
parameter must be finite set to a finite value, e.g. the default of 8 Angstrom.