arvk / EZFF / 60

Builds Branch Commit Type Ran Committer Via Coverage
60 0521 Made error/variable output more readable as a CSV file push arvk travis-ci pending completion   set done
59 master vasp.read_atomic_structure reads directories push arvk travis-ci pending completion   set done
58 master Added generate_forcefield method for GULP push arvk travis-ci pending completion   set done
57 master Merged LAMMPS interface into master push arvk travis-ci pending completion   set done
54 lammps Revised tests. QChem read_structure now asserts based in vector distance between 2 atoms, not abosolute position of a single atom. QChem read_structure now translates a snapshot to put all atomis within the box, which causes the previous test cond... push arvk travis-ci pending completion   set done
45 master Bond order threshold is explicitly defined for each ReaxFF forcefield. This will avoid any NaN-ing during MD push arvk travis-ci pending completion   set done
44 v0.9.4 Release 0.9.4 push arvk travis-ci pending completion   set done
43 master Release 0.9.4 push arvk travis-ci pending completion   set done
42 master Documentation explaining the rxff-charge-serial example push arvk travis-ci pending completion   set done
41 master Forcefields written out at each epoch are now one-indexed push arvk travis-ci pending completion   set done
40 master Added example for charge optimization push arvk travis-ci pending completion   set done
39 master QChem and GULP structures are uniformly initialized with zero lattice constants push arvk travis-ci pending completion   set done
38 master Replaced single keyword with gradient. Replaced QEq with EEM for ReaxFF. Modified read_atomic_charges routine to read ReaxFF charges. push arvk travis-ci pending completion   set done
37 master Small bugfix for the rxff-parallel example push arvk travis-ci pending completion   set done
36 master Updated docs push arvk travis-ci pending completion   set done