| 4bb2331 |
2020-07-30 |
demo project for arbitrary molecule (cluster file) |
| f984f64 |
2020-09-03 |
bugfix: DATA CORRUPTION in phagen translator (emitter mix-up) |
| 11fb849 |
2020-09-02 |
bugfix: load native cluster file: wrong column order |
| d071c97 |
2020-09-01 |
bugfix: initial-state command line option not respected |
| 9705eed |
2020-07-28 |
photoionization cross sections and spectrum simulator |
| 98312f0 |
2020-06-12 |
database: use local lock objects |
| c8fb974 |
2020-04-30 |
database: create view on results and models |
| 2cfebcb |
2020-05-14 |
REFACTORING: Domain -> ModelSpace, Params -> CalculatorParams |
| d5516ae |
2020-05-14 |
REFACTORING: symmetry -> domain |
| b2dd21b |
2020-05-13 |
possible conda/mpi4py conflict - changed installation procedure |
| cf5c7fd |
2020-05-12 |
cluster: new calc_scattering_angles function |
| 20df82d |
2020-05-07 |
include a periodic table of binding energies of the elements |
| 5d560bf |
2020-04-24 |
clean up files in the main loop and in the end |
| 6e0ade5 |
2020-04-24 |
bugfix: database ingestion overwrites results from previous jobs |
| 263b220 |
2020-04-24 |
time out at least 10 minutes before the hard time limit given on the command line |
| 4ec526d |
2020-04-09 |
cluster: new get_center function |
| fcdef4f |
2020-04-09 |
bugfix: type error in grid optimizer |
| a4d1cf7 |
2020-03-05 |
bugfix: file extension in phagen/makefile |
| 9461e46 |
2019-09-11 |
dispatch: new algo to distribute processing slots to task levels |
| 30851ea |
2020-03-04 |
bugfix: load single-line data files correctly! |
| 71fe0c6 |
2019-10-04 |
cluster generator for zincblende crystal |
| 23965e3 |
2020-02-26 |
phagen translator: fix phase convention (MAJOR), fix single-energy |
| cf1814f |
2019-09-11 |
dispatch: give more priority to mid-level tasks in single mode |
| 58c778d |
2019-09-05 |
improve performance of cluster add_bulk, add_layer and rotate |
| 20ef1af |
2019-09-05 |
unit test for Cluster.translate, bugfix in translate and relax |
| 0b80850 |
2019-07-17 |
fix compatibility with numpy >= 1.14, require numpy >= 1.13 |
| 1d0a542 |
2019-07-16 |
database: introduce job-tags |
| 8461d81 |
2019-07-05 |
qpmsco: delete code after execution |
