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mcocdawc
/
chemcoord
A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
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python 2.7 testing on travis
#52
mcocdawc
closed
2 years ago
1
docstring for distance to
#51
mcocdawc
opened
7 years ago
0
Implement to_markdown method
#50
mcocdawc
closed
7 years ago
1
Implement ahead of time compilation with numba
#49
mcocdawc
closed
7 years ago
1
Help with strategy for searching alkyl chain conformers
#48
Eldrad-Ulthran
closed
7 years ago
3
Implement cjson
#47
mcocdawc
closed
7 years ago
0
Symbolic evaluation crashes for more than 2 assignments
#46
Eldrad-Ulthran
closed
7 years ago
2
MAINT: Use 'e_x'.. instead of magic numbers
#45
mcocdawc
closed
7 years ago
0
Analytical gradients for cartesian to zmat
#44
mcocdawc
closed
7 years ago
0
Question: How to specify individual zmat generation
#43
Eldrad-Ulthran
closed
7 years ago
3
Changing default viewer ignored
#42
Eldrad-Ulthran
closed
7 years ago
2
Analytical gradients for the conversion of zmatrices to cartesians
#41
mcocdawc
closed
7 years ago
1
Implement proper substraction for zmatrices + equivalence classes
#40
mcocdawc
closed
7 years ago
0
Append + concat with specified index
#39
mcocdawc
closed
7 years ago
0
Detect point groups
#38
mcocdawc
closed
7 years ago
1
Write dev-doc
#37
mcocdawc
closed
5 months ago
0
_jit_calc_singe_position as a static method
#36
sgill2
closed
7 years ago
1
Include algebra_utilities into cartesian class
#35
mcocdawc
closed
7 years ago
0
Rewrite vibration module
#34
mcocdawc
closed
7 years ago
0
Improve symbolic computation
#33
mcocdawc
closed
7 years ago
0
separate representation from data in absolute refs
#32
mcocdawc
closed
7 years ago
0
Reimplement make_similar
#31
mcocdawc
closed
7 years ago
1
Code quality too low
#30
mcocdawc
closed
7 years ago
0
Implement append method for Zmat
#29
mcocdawc
closed
7 years ago
1
write own pd.wrapper class for cartesian and zmat
#28
mcocdawc
closed
7 years ago
0
CI OSX + windows testing
#27
mcocdawc
opened
7 years ago
0
Assert that dtype other than object is returned when slicing
#26
mcocdawc
closed
7 years ago
0
Remove location method
#25
mcocdawc
closed
7 years ago
0
Read_zmat has to insert absolute references
#24
mcocdawc
closed
7 years ago
0
Update tutorial + create contribution doc
#23
mcocdawc
closed
7 years ago
0
writting zmatrix from pandas frame
#22
Balasubra
closed
7 years ago
1
Implement concat functions
#21
mcocdawc
closed
7 years ago
1
Detect linearity in reference when converting zmat -> cartesian
#20
mcocdawc
closed
7 years ago
1
More tests are needed
#19
mcocdawc
opened
7 years ago
0
Cartesian.give_zmat(construction_table) changes molecule's orientation
#18
sgill2
closed
7 years ago
8
Old numba version Zmat.give_cartesian() bug
#17
sgill2
closed
7 years ago
2
Correcting a few minor spelling errors
#16
pantor
closed
7 years ago
1
Rename construction_table columns
#15
mcocdawc
closed
7 years ago
0
Allow specifying first three atom positions for give_cartesian()
#14
sgill2
closed
7 years ago
3
Zmat.to_xyz() doc string lists incorrect return
#13
sgill2
closed
7 years ago
1
test.py doesn't work if pythonic_index=True
#12
sgill2
closed
7 years ago
1
Added arbitrary indexing for readers
#11
sgill2
closed
7 years ago
1
Allow arbitrary starting index when reading xyz file
#10
sgill2
closed
7 years ago
0
Can't write( xyz -> zmat) zmat file
#9
sgill2
closed
7 years ago
0
Sphinx Zmat.to_xyz() doc formatted weirdly
#8
sgill2
closed
7 years ago
0
Create show version
#7
mcocdawc
closed
7 years ago
0
read() method from Tutorial.pynb not present
#6
sgill2
closed
7 years ago
4
Create zmat from fragment.
#5
mcocdawc
closed
7 years ago
0
Updated get_distortion to work with ase.vibrations in the format required.
#4
keldLundgaard
closed
7 years ago
0
Inconsistent Error?
#3
emo006
closed
7 years ago
10
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