-
Notifications
You must be signed in to change notification settings - Fork 41
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Initial MPI parallel #368
Closed
Closed
Initial MPI parallel #368
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
… called in main | to do: finish print_esp
… by default to QUICK output. External file support in progress.
Initial implementation of ESP_GRID / serial version
ESP_GRID : DEFAULT, will print X, Y, Z, and ESP_TOTAL to file, all in atomic units. ESP_GRID ESP_PRINT_TERMS : Requires ESP_GRID and ESP_PRINT_TERMS flags. Prints ESP_NUC, ESP_ELEC, and ESP_TOTAL. ESP_GRID EXTGRID_ANGSTROM : Same as ESP_GRID except X, Y, and Z are converted to Angstrom, i.e. as provided in input file.
Merge merzlab/esp_development into my etiennepalos/MBX_QUICK
Merge master into esp_development
Merge merzlab/esp_development into QUICK_MBX
Removed allmod, implicit definitions and made the module definition only.
I previously commented out MPI commands to enable testing of ESP OEI's. Now uncommented part of those lines which does not break the code.
Initial merge for MPI of quick_oeproperties_module, V.T.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Initital cleanup + addition of MPI code for quick_oeproperties_module with V.T.