161 commits

Author	SHA1	Message	Date
Ole Schütt	ec136938e7	CMake: Remove defunct option CP2K_USE_STATIC_BLAS	2026-01-04 21:57:54 +01:00
Ole Schütt	1296fc9c28	update to 2026	2026-01-01 16:06:41 +01:00
antalik	ee2a10ba22	Add interface to the MiMiC framework for multiscale simulations	2025-12-28 15:00:33 +01:00
Ole Schütt	f0e047f783	Docs: Emphasis links to tech section in build-from-source.md	2025-12-27 17:45:13 +01:00
Taillefumier Mathieu	ab76537063	[cmake] Added CRAY power management counters support	2025-12-20 10:52:32 +01:00
Ole Schütt	d88cc65c55	Remove flag __LIBGRPP	2025-12-19 15:01:55 +01:00
Ole Schütt	449fa423b8	Remove flag __FFTW3_UNALIGNED	2025-12-19 15:01:55 +01:00
Ole Schütt	a53587514b	Docs: Move content from INSTALL.md to manual and adopt to CMake	2025-12-18 17:44:29 +01:00
Ole Schütt	633ab399f6	CMake: Make __OFFLOAD_PROFILING flag accessible	2025-12-18 14:59:53 +01:00
Ole Schütt	9e35fc8c04	Precommit: Add Check for docu of CMake options	2025-12-17 15:56:06 +01:00
BelizSertcan	4672866f5b	Vibronic spectroscopy post-processing tools	2025-12-10 18:16:03 +01:00
Juerg Hutter	552e9fd4d1	Restricted Space Excitations for TDDFPT (#4560)	2025-11-27 10:36:19 +01:00
Stepan Marek	5ef3a49d68	RT-TDDFT+RT-BSE : Fourier Transform Outputs (#4527) ... Co-authored-by: Štěpán Marek <stepan.marek@physik.uni-regensburg.de>	2025-11-12 16:36:34 +01:00
Max Graml	b5558c7a53	BSE: update H2 example in manual	2025-10-13 13:41:03 +02:00
zc62	63a7c4bee4	CNEO documentation	2025-09-03 10:35:28 +02:00
Ole Schütt	e82c618570	Increase development version after 2025.2 release	2025-07-23 13:02:06 +02:00
Hossam Elgabarty	716159d91c	Atomic polarization tensors via numerical differentiation ... Co-authored-by: Leo Decking <ldecking@mail.uni-paderborn.de>	2025-07-21 19:40:43 +02:00
Rocco Meli	c740a4b48f	Add documentation for local Spack cache	2025-05-28 17:31:04 +02:00
Ole Schütt	51a01b3a66	Docs: Add gCP and GCP to acronyms.md	2025-05-08 22:14:33 +02:00
Harald Forbert	1513aefda2	add ace support	2025-05-06 08:32:16 +02:00
Rocco Meli	ff5662e350	Improve DLA-Future integration	2025-04-30 19:44:01 +02:00
Stepan Marek	32401ac82c	RTBSE : Change of input structure ... More than one FT is carried out in the code, so the global FT parameters were moved to the &RTBSE section in the input. Also, allowed for more than one element of polarizability to be printed out.	2025-03-05 22:48:23 +01:00
BelizSertcan	1924960361	fix outdated libxc usage in xas docs	2025-02-19 13:47:59 +01:00
Ole Schütt	15a58fbd3d	Docs: Enable assert for usage strings	2025-02-17 23:19:11 +01:00
Ole Schütt	6e8e403088	Docs: Add warning for bad usage strings	2025-02-14 13:43:32 +01:00
Ole Schütt	fb643211e1	Docs: Fix keywords with arbitrary number of values	2025-02-14 13:43:32 +01:00
Stepan Marek	26096efc00	RTBSE - Code and Input structure	2025-01-31 11:21:43 +01:00
Rocco Meli	4c325a8b0d	[docs] Add note about compilers and Spack	2025-01-29 17:53:26 +01:00
Max Graml	8d6c72d63a	adjust recommendation for GW flavor	2025-01-20 14:15:33 +01:00
Ole Schütt	31acbd8641	Docs: Add more acronyms and empty k-point page	2025-01-08 22:43:56 +01:00
Max Graml	e271e86bc0	adjust links for gw examples in manual	2025-01-08 10:00:05 +01:00
Ole Schütt	a24d8aca4a	Increase development version after 2025.1 release	2025-01-01 22:10:16 +01:00
Ole Schütt	fc6cf0ff43	update to 2025	2025-01-01 12:19:24 +01:00
Ole Schütt	8535040288	Docs: Fix diagram in methods/dft/gpw.md	2024-12-28 14:05:07 +01:00
Ole Schütt	69d170a4d3	Tests: Stabilize QS/regtest-gpw-8/si8_broy_wc*.inp	2024-12-22 22:24:15 +01:00
Ole Schütt	89661f4edb	Docs: Reorganize getting started section	2024-12-22 19:00:37 +01:00
Ole Schütt	6bedeaf8d3	Docs: Migrate acronyms from wiki	2024-12-22 16:05:56 +01:00
Ole Schütt	0d1a5dbab7	Docs: Add syntax cheat sheet	2024-12-21 17:25:14 +01:00
Ole Schütt	02861f8d08	Docs: Intro text and flowchart to GPW page	2024-12-21 17:25:14 +01:00
Ole Schütt	6c31c9b585	Docs: Enable Mermaid extension for inline diagrams	2024-12-21 17:25:14 +01:00
Ole Schütt	308a163a4a	Docs: Also look for keyword mentions in other subdirs	2024-12-20 13:50:23 +01:00
Rocco Meli	5763cb8a56	DLA-Future Documentation ... Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>	2024-12-20 11:59:26 +01:00
Max Graml	5b22e8b240	BSE: Minor changes for spectra ... - add computation and printing of photoabsorption cross section - improve handling of BSE calculations where PERIODIC XYZ is invoked	2024-12-17 10:53:13 +01:00
Rocco Meli	a6c906dfb6	Fix links in CMake documentation	2024-12-06 16:21:47 +01:00
Max Graml	15f7139ffc	BSE: Add more options for setup of Casida equation	2024-12-06 11:52:36 +01:00
Max Graml	4dc10b3491	BSE: new features and update manual (#3781)	2024-11-20 16:34:36 +01:00
Johann Potot.	7b9fbda797	CMake: Add support for cuSOLVERMp	2024-11-19 12:04:50 +01:00
Stepan Marek	2e877d3805	RTBSE : Documentation update ... Expanded on some concepts in the documentation and added snippets of example output. Also harmonized the contents with the review paper which is in preparation.	2024-10-11 10:59:44 +02:00
Stepan Marek	8db65d5a85	Real time Bethe-Salpeter Propagation (#3691) ... Co-authored-by: Štěpán Marek <stepan.marek@physik.uni-regensburg.de> Co-authored-by: Stepan Marek <di75qec@login01.sng.lrz.de>	2024-09-25 15:50:42 +02:00
Ole Schütt	162f36eed0	Increase development version after 2024.3 release	2024-09-09 15:56:33 +02:00