issues
search
mattbernst
/
polyhartree
Tools to automate routine computational chemistry
GNU General Public License v3.0
4
stars
2
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Support "stacking" of basis sets on atoms
#9
mattbernst
opened
9 years ago
0
Clean up test_semiempirical_energies
#8
mattbernst
opened
9 years ago
0
Recast data extraction as pattern matching between sentinel values
#7
mattbernst
opened
9 years ago
1
Add geometry optimization failure test case
#6
mattbernst
opened
9 years ago
0
Add SCF convergence failure test case
#5
mattbernst
opened
9 years ago
0
Geometry extraction with "baked" log files
#4
mattbernst
closed
9 years ago
1
Saddle point geometry search
#3
mattbernst
opened
9 years ago
0
Test basis set count limit in NWChem
#2
mattbernst
opened
9 years ago
0
Reorganize tests by functionality
#1
mattbernst
closed
9 years ago
1