10 Commits

Author	SHA1	Message	Date
Axel Kohlmeyer	1221906ed9	fix whitespace issues	2020-06-09 15:14:49 -04:00
Axel Kohlmeyer	89fb194f51	update to fix orient/eco from the authors	2020-06-09 14:55:31 -04:00
Axel Kohlmeyer	ee5e479343	make sure that when unpacking the Nbr struct you convert the index back to the closest image relative to the center atom	2020-06-08 09:33:21 -04:00
Axel Kohlmeyer	2e9859bacf	don't request neighbors of ghosts	2020-06-08 09:29:32 -04:00
Axel Kohlmeyer	c90f303a7a	structs are all public by default	2020-06-08 09:28:43 -04:00
Axel Kohlmeyer	a1afb8e1da	when communicating always communicate global atom ID and convert back	2020-06-06 11:53:50 -04:00
Axel Kohlmeyer	d343d2beb1	whitespace and output fixes.	2020-06-06 11:10:32 -04:00
Axel Kohlmeyer	8a71645a4b	must pass the filename, not file pointer to error message	2020-06-06 10:41:42 -04:00
Axel Kohlmeyer	4e05eaa811	reduce compiler warnings, use new error class and format options	2020-06-06 10:37:06 -04:00
vmohles	cbd4f59d45	updates "add eco df" ... We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.	2020-06-05 14:57:59 +02:00