Update gromacs model devi engine #493
Conversation
…an and bug fix in training_resue_stop_batch keyword
Codecov Report
@@ Coverage Diff @@
## devel #493 +/- ##
==========================================
+ Coverage 32.97% 33.06% +0.08%
==========================================
Files 86 86
Lines 14560 14717 +157
==========================================
+ Hits 4801 4866 +65
- Misses 9759 9851 +92
Continue to review full report at Codecov.
|
dpgen/generator/run.py
Outdated
| if idx == 0: | ||
| if jdata.get('use_clusters', False): | ||
| all_sys = dpdata.MultiSystems(sys, type_map = jdata['type_map']) | ||
| # TODO : UnboundLocalError sometimes occurs and I cannot figure it out. |
There was a problem hiding this comment.
I don't think UnboundLocalError is an expected error that should be caught. If it happened, it is a bug that needs to be fixed.
There was a problem hiding this comment.
Sure. I met this problem this week but I don't have time to fix it :(
I will remove this part and try to fix it afterwards.
dpgen/generator/run.py
Outdated
| system = dpdata.System(dump, fmt = fmt, type_map = type_map) | ||
| system.to_deepmd_raw(deepmd_raw) | ||
| if charge is not None: | ||
| with open(os.path.join(deepmd_raw, "charge"), 'w+') as f: |
There was a problem hiding this comment.
It's my own habits. It seems there are not so many differences between them ?
There was a problem hiding this comment.
w+ will create both reading and writing buffers instead of only writing buffer.
dpgen/generator/run.py
Outdated
| lambdas = cur_job.get("lambdas", []) | ||
| temps = cur_job.get("temps", []) |
There was a problem hiding this comment.
You can put the default value here... like
| lambdas = cur_job.get("lambdas", []) | |
| temps = cur_job.get("temps", []) | |
| lambdas = cur_job.get("lambdas", [1.]) | |
| temps = cur_job.get("temps", [298.]) |
and remove lines 1106-1107, 1112-1113
UnboundLocalErrorwhen parsing gaussian log