11 Commits

Author	SHA1	Message	Date
srtee	c7300f47b1	replace logs for graph-il	2022-12-01 11:17:49 +10:00
Shern Ren Tee	32a3fc21bc	enable symm for conq and thermo	2022-11-27 23:46:00 +00:00
Shern Tee	deb137db8a	Refactor amatrix ... Computation of long-range A matrix with pppm is optimized.	2022-10-18 07:27:05 +00:00
srtee	37f4b557d9	remove algo keyword from in.conp	2022-10-14 08:20:41 +00:00
Shern Tee	5f285e6aa3	Update documentation ... Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully. Use utils::logical for toggle (on/off) options. With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.	2022-10-12 12:00:46 +00:00
Ludwig Ahrens-Iwers	62ac080736	Conjugate gradient	2022-09-02 14:06:04 +00:00
Ludwig Ahrens	0388913241	Automatic detection for electrode etypes	2022-08-29 13:11:30 +02:00
Ludwig Ahrens	b7a491089c	Algorithm as input keyword	2022-07-21 11:23:13 +02:00
Shern Tee	597e3b7729	use array output for fix electrode instead of fix_modify	2022-07-15 10:28:35 +02:00
Ludwig Ahrens-Iwers	192b22a6ce	Set rng init for electrode/thermo	2022-04-26 16:03:45 +02:00
Shern Tee	66b8ab9c6e	Revamped examples	2022-04-26 09:42:45 +02:00