Allow user defined forward_common_files and backward_files #482
Conversation
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #482 +/- ##
========================================
Coverage 32.97% 32.97%
========================================
Files 86 86
Lines 14736 14560 -176
========================================
- Hits 4859 4801 -58
+ Misses 9877 9759 -118 ☔ View full report in Codecov by Sentry. |
dpgen/generator/run.py
Outdated
| @@ -2158,10 +2169,10 @@ def run_fp (iter_index, | |||
| mdata) : | |||
| fp_style = jdata['fp_style'] | |||
| fp_pp_files = jdata['fp_pp_files'] | |||
|
|
|||
| backward_files = ['fp.log'] | |||
There was a problem hiding this comment.
Note that only VASP uses the default log_file. Others set it to output.
Line 2190 in d22316e
There was a problem hiding this comment.
We should distinguish user_forward_files and user_forward_common_files. The former the task specific and the latter is common and symbol linked to all tasks. This convention is consistent to forward_files and forward_common_files.
I also think we do not need to implement a new symlink_user_forward_files for user defined forward files. Just put all files need to be linked to user_forward_common_files.
|
I also add support this function in I also fixed bug in #487 |
tests/tools/context.py
Outdated
| def setUpModule(): | ||
| os.chdir(os.path.abspath(os.path.dirname(__file__))) |
There was a problem hiding this comment.
The name of the function is not corresponding to what it is doing
There was a problem hiding this comment.
This is copied from
dpgen/tests/generator/context.py
Line 32 in da49465
There was a problem hiding this comment.
Do you think we should modify them together.
There was a problem hiding this comment.
Agree with you. I will fix other setUpModule in another PR.
There was a problem hiding this comment.
The name is reserved for UTs and helps to change dir to the file dir. So we should not change it. Please see
https://docs.python.org/3/library/unittest.html#setupmodule-and-teardownmodule
…ing#482) * Add Cu's init_surf examples. * Delete personal information * Update examples/init/cu.surf.hcp.111.json Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Add fp.log in backward_files * Add original methane INCAR * Refactor decide_machine; Allow user_defined input and output; * Debug user_defined_forward_common_files * Fix bug in user_forward_common_files * Allow define input and output files * Fix bugs * Fix bugs * Fix bug * Fix bug * Fix bug * Add documentation * Fix bug * Add file for unittest * Fix backward_files and examples. * Fix user_forward_files * Change comments; add support for init; fix cvasp problems * Fix bugs in cvasp of init_bulk * Fix bug in user_forward_files in init_bulk * Fix bug in init's user_forward_files * Fix cvasp bugs in init_bulk * Fix bugs in cvasp of init_bulk * Fix bug in INCAR_md, fixed unit test * Update context.py * Update context.py * Update test_convert_mdata.py * Update context.py * Update test_convert_mdata.py Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Allow user defined forward_common_files and backward_files
Detailed Description
In vasp, users need to add a file vdw_kernel.bindat as input files.
In plumed, users need to collect HILLS. See Devel #312
Other updates: