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Add unit.py to manage unit conversions#202

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amcadmus merged 55 commits into
deepmodeling:develfrom
Ericwang6:devel
Oct 4, 2021
Merged

Add unit.py to manage unit conversions#202
amcadmus merged 55 commits into
deepmodeling:develfrom
Ericwang6:devel

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@Ericwang6

@Ericwang6 Ericwang6 commented Sep 24, 2021

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  1. Add unit.py to manage unit conversions
  2. Fix bug of long forces in sqm.out
  3. Fix bug of units in parsing forces in sqm.out

Comment thread dpdata/amber/sqm.py Outdated
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codecov-commenter commented Oct 2, 2021

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Codecov Report

Merging #202 (e05807d) into devel (3c595ca) will increase coverage by 0.12%.
The diff coverage is 92.17%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel     #202      +/-   ##
==========================================
+ Coverage   81.54%   81.66%   +0.12%     
==========================================
  Files          54       55       +1     
  Lines        4639     4719      +80     
==========================================
+ Hits         3783     3854      +71     
- Misses        856      865       +9     
Impacted Files Coverage Δ
dpdata/unit.py 88.15% <88.15%> (ø)
dpdata/abacus/scf.py 87.07% <100.00%> (+0.08%) ⬆️
dpdata/amber/md.py 97.53% <100.00%> (+0.06%) ⬆️
dpdata/amber/sqm.py 98.82% <100.00%> (+0.04%) ⬆️
dpdata/cp2k/output.py 97.70% <100.00%> (+<0.01%) ⬆️
dpdata/gaussian/log.py 100.00% <100.00%> (ø)
dpdata/gromacs/gro.py 98.76% <100.00%> (-0.02%) ⬇️
dpdata/pwmat/atomconfig.py 97.59% <100.00%> (-0.03%) ⬇️
dpdata/pwmat/movement.py 77.77% <100.00%> (ø)
dpdata/qe/traj.py 85.21% <100.00%> (-0.11%) ⬇️
... and 1 more

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@Ericwang6 Ericwang6 changed the title Fix bugs in parsing sqm.out Add unit.py to manage unit conversion Oct 2, 2021
@Ericwang6 Ericwang6 changed the title Add unit.py to manage unit conversion Add unit.py to manage unit conversions Oct 2, 2021
@Ericwang6

Ericwang6 commented Oct 2, 2021

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@amcadmus @njzjz I've added a module called unit.py to manage all unit conversions in dpdata

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great implementation, minor change required, thanks!

Comment thread dpdata/unit.py Outdated
@amcadmus amcadmus requested a review from njzjz October 3, 2021 03:45
Comment thread dpdata/unit.py
Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py
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Approve after fixing docstring

Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py Outdated
Comment thread dpdata/unit.py Outdated
Ericwang6 and others added 2 commits October 4, 2021 04:04
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@amcadmus amcadmus merged commit 23e9f3b into deepmodeling:devel Oct 4, 2021
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5 participants