MolSSI-Education QM_2017_SSS_Team11 issues

MolSSI-Education / QM_2017_SSS_Team11

BSD 3-Clause "New" or "Revised" License

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issues

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Parallelizing jk_b.cpp

#56 bgpeyton closed 7 years ago
0
add jk_b.cpp with working jk code

#55 rdcunha closed 7 years ago
1
Mainly implementation of BLAS JK

#54 semodi closed 7 years ago
1
add jk_comp.py

#53 bgpeyton closed 7 years ago
0
Update to SCF + molecule + beta SOSCF

#52 bgpeyton closed 7 years ago
1
Cleanup

#51 rdcunha opened 7 years ago
0
Documentation

#50 dgasmith opened 7 years ago
0
Added functional MP2 and updated tests

#49 kml5480 closed 7 years ago
1
removed get_mints in SCF.py (obsolete)

#48 semodi closed 7 years ago
1
Mol class

#47 semodi closed 7 years ago
1
add defaults

#46 rdcunha closed 7 years ago
1
Adding MP2

#45 kml5480 opened 7 years ago
1
Adding SCF Response

#44 kml5480 opened 7 years ago
0
Update README

#43 bgpeyton closed 7 years ago
1
Fix bas_str and unnecessary transpose in jk.py

#42 bgpeyton closed 7 years ago
1
Awkward importing

#41 bennybp opened 7 years ago
3
fix up jk code

#40 rdcunha closed 7 years ago
1
cleanup jk.py

#39 rdcunha closed 7 years ago
1
Cleaning up SCF.py

#38 bgpeyton closed 7 years ago
1
add jk algorithm

#37 rdcunha closed 7 years ago
1
add jk algorithm

#36 rdcunha closed 7 years ago
0
Cleaned SCF.py

#35 bgpeyton closed 7 years ago
1
Updating README

#34 bgpeyton closed 7 years ago
1
Add comments everywhere

#33 semodi opened 7 years ago
1
Default arguments for scf function

#32 semodi closed 7 years ago
0
Update README

#31 kml5480 closed 7 years ago
1
fixed codecov

#30 bgpeyton closed 7 years ago
0
Diis

#29 semodi closed 7 years ago
0
Implement JK algorithms

#28 rdcunha closed 7 years ago
4
update codecov.yml

#27 rdcunha closed 7 years ago
0
add init.py

#26 rdcunha closed 7 years ago
1
update scf_test + params

#25 rdcunha closed 7 years ago
0
Generalizing scf function

#24 bgpeyton closed 7 years ago
1
Implement DIIS

#23 semodi closed 7 years ago
1
auto test scf code

#22 rdcunha closed 7 years ago
0
Fix get_mints

#21 kml5480 closed 7 years ago
0
Working SCF code

#20 bgpeyton closed 7 years ago
1
more parameters in input

#19 semodi closed 7 years ago
1
Put script in the right location

#18 kml5480 closed 7 years ago
1
added input module

#17 semodi closed 7 years ago
1
Add mints helper to SCF code

#16 kml5480 closed 7 years ago
0
SCF_with_damping as reference

#15 rdcunha closed 7 years ago
1
Writing SCF module

#14 rdcunha closed 7 years ago
3
Writing get_mints module

#13 rdcunha closed 7 years ago
1
Writing input module

#12 rdcunha closed 7 years ago
0
Add codecov badge

#11 bgpeyton closed 7 years ago
1
Install codecov in .travis.yml

#10 rdcunha closed 7 years ago
1
Fixing travis yml so much though

#9 bgpeyton closed 7 years ago
0
fixing codecov support

#8 bgpeyton closed 7 years ago
0
Add setup file

#7 kml5480 closed 7 years ago
0