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chrisjsewell
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PyGauss
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
http://pygauss.readthedocs.org/
GNU General Public License v3.0
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Bump python-docx from 0.8.5 to 0.8.6 in /docs
#39
dependabot[bot]
opened
2 years ago
0
Bump ipython from 3.2.1 to 7.16.3
#38
dependabot[bot]
opened
2 years ago
0
Pillow --> Pil Regression
#37
jmrd98
opened
8 years ago
2
Upgrading to IPython 4.0
#36
chrisjsewell
opened
9 years ago
2
Latex to MathML conversion in MSDocument.add_dataframe
#35
chrisjsewell
opened
9 years ago
0
Multiprocessed Molecule creation over SSH
#34
chrisjsewell
opened
9 years ago
0
Multiprocessed Molecule creation in Windows
#33
chrisjsewell
opened
9 years ago
1
improve doc strings for MSDocument class
#32
chrisjsewell
opened
9 years ago
0
intermitant issues with python-docx
#31
chrisjsewell
opened
9 years ago
0
have single mission statement
#30
chrisjsewell
closed
9 years ago
0
Natural Bonding Orbital Visualisation
#29
chrisjsewell
opened
9 years ago
0
Densities of State analysis
#28
chrisjsewell
closed
9 years ago
0
Option to turn off perspective in images
#27
chrisjsewell
opened
9 years ago
0
Error updating from PIL to pillow dependacy
#26
chrisjsewell
opened
9 years ago
0
natural bonding orbitals not right
#25
chrisjsewell
opened
9 years ago
0
wrong homo lumo
#24
chrisjsewell
closed
9 years ago
0
Improve wireframe view for molecules
#23
chrisjsewell
opened
9 years ago
1
some normals of isosurface incorrect
#22
chrisjsewell
opened
9 years ago
2
getting warnings from numba on creating isosurfaces
#21
chrisjsewell
closed
9 years ago
1
Molecular Image Labelling
#20
chrisjsewell
opened
9 years ago
0
add h20 h-bond example
#19
chrisjsewell
opened
9 years ago
0
analyse pi-pi bonds
#18
chrisjsewell
closed
9 years ago
0
add row comparison option in get_optimisation_E func
#17
chrisjsewell
closed
9 years ago
0
cropping images incorrectly
#16
chrisjsewell
opened
9 years ago
0
add formatted image table output
#15
chrisjsewell
closed
9 years ago
0
add H-Bond analysis
#14
chrisjsewell
closed
9 years ago
0
resize table images to maintain same font size
#13
chrisjsewell
closed
9 years ago
0
visualise bond orbitals
#12
chrisjsewell
closed
9 years ago
0
convert: UnableToOpenConfigureFile `delegates.xml' @ configure.c/GetConfigureOptions/589. on osx
#11
chrisjsewell
opened
9 years ago
0
apparent bug in pandas to_latex when using heirarchical row index
#10
chrisjsewell
opened
9 years ago
0
Output to Document
#9
chrisjsewell
closed
9 years ago
0
output pandas tables as images
#8
chrisjsewell
closed
9 years ago
0
use cclib/chemview/chemlab forks instead of patches?
#7
chrisjsewell
opened
9 years ago
0
if using pyopengl==3.1.0 non fatal error messages appear about deleting vertices
#6
chrisjsewell
opened
9 years ago
0
add PES scan analysis
#5
chrisjsewell
closed
9 years ago
0
add package distribution files (setup.py, ...)
#4
chrisjsewell
closed
9 years ago
0
Add test suite
#3
chrisjsewell
closed
9 years ago
0
fix patching of chemlab
#2
chrisjsewell
closed
9 years ago
0
add calculation of plane-plane angles
#1
chrisjsewell
closed
9 years ago
0