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Add support for reading and dumping multi-frames for gro file & add dump system to gaussian input file#145

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amcadmus merged 14 commits into
deepmodeling:develfrom
Ericwang6:master
Apr 30, 2021
Merged

Add support for reading and dumping multi-frames for gro file & add dump system to gaussian input file#145
amcadmus merged 14 commits into
deepmodeling:develfrom
Ericwang6:master

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  1. Support read from and dump to .gro file for multi-frame system
  2. Add function to write gaussian input file (.gjf) with system's coordinates

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codecov-commenter commented Apr 27, 2021

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Codecov Report

Merging #145 (471de61) into devel (f150dd1) will decrease coverage by 0.42%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel     #145      +/-   ##
==========================================
- Coverage   84.98%   84.56%   -0.43%     
==========================================
  Files          28       28              
  Lines        3210     3375     +165     
==========================================
+ Hits         2728     2854     +126     
- Misses        482      521      +39     
Impacted Files Coverage Δ
dpdata/gromacs/gro.py 98.75% <100.00%> (+0.83%) ⬆️
dpdata/system.py 80.34% <100.00%> (-0.32%) ⬇️
dpdata/md/water.py 44.00% <0.00%> (-4.19%) ⬇️
dpdata/cp2k/output.py 98.04% <0.00%> (-0.25%) ⬇️
dpdata/md/rdf.py 0.00% <0.00%> (ø)
dpdata/xyz/quip_gap_xyz.py 93.16% <0.00%> (+0.05%) ⬆️
dpdata/periodic_table.py 95.34% <0.00%> (+0.90%) ⬆️
dpdata/qe/scf.py 96.90% <0.00%> (+1.07%) ⬆️

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Comment thread dpdata/system.py
Comment thread dpdata/gromacs/gro.py Outdated
Comment thread dpdata/gaussian/gjf.py Outdated
Comment thread dpdata/system.py Outdated
Comment thread dpdata/system.py Outdated
Comment thread tests/test_gaussian_gjf.py Outdated
Comment thread dpdata/gaussian/gjf.py Outdated
@amcadmus amcadmus merged commit 0ef2e4b into deepmodeling:devel Apr 30, 2021
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4 participants