Containers

Edoardo Aprà edited this page 2026-06-22 10:49:52 -07:00

Page revisions

43 Commits

Author	SHA1	Message	Date
Edoardo Aprà	93baa975eb	Fix NWChem run command and update link formatting ... Updated command to run NWChem with increased parallelism and corrected markdown link formatting.	2026-06-22 10:49:52 -07:00
Edoardo Aprà	48296d040a	Fix container run command formatting	2026-06-12 13:35:13 -07:00
Edoardo Aprà	092de7277a	Fix formatting and improve instructions in Containers.md	2026-06-12 12:34:36 -07:00
Edoardo Aprà	54ee83f30a	Enhance Containers.md with NWChem Docker instructions ... Added instructions for running NWChem using Docker Compose and Apple Container on MacOS.	2026-06-12 12:22:25 -07:00
Edoardo Aprà	7551b2eb15	Update container image version in Containers.md	2026-01-15 10:24:23 -08:00
Edoardo Aprà	04f515fa48	Modify FI_CXI_RX_MATCH_MODE and FI_CXI_RDZV_THRESHOLD ... Updated environment variables for FI_CXI_RX_MATCH_MODE and FI_CXI_RDZV_THRESHOLD in Containers.md.	2026-01-15 10:22:50 -08:00
Edoardo Aprà	9e9881fe09	Add Slurm script for NWChem on NERSC Perlmutter ... Added instructions for running NWChem on NERSC Perlmutter CPU partition using Slurm.	2025-11-07 09:53:17 -08:00
Edoardo Aprà	56fb705830	Update download link for compose.yaml file	2025-11-06 20:41:42 -08:00
Edoardo Aprà	4d7bac1241	Update Containers.md	2025-10-29 16:57:41 -07:00
Edoardo Aprà	0321d4c830	Remove proxy environment variable exports ... Removed http_proxy and no_proxy environment variable exports.	2025-10-29 16:55:03 -07:00
Edoardo Aprà	9dbd074434	Refactor environment variable exports in Containers.md ... Updated environment variable settings and removed unnecessary exports for improved configuration.	2025-10-29 15:53:15 -07:00
Edoardo Aprà	68025031c6	Update Containers.md	2025-07-28 16:54:24 -07:00
Edoardo Aprà	0ee27c98d8	Update Containers.md	2025-07-14 10:07:10 -07:00
Edoardo Aprà	d632ac3381	Update Containers.md	2025-07-11 15:43:26 -07:00
Edoardo Aprà	a7e16b564e	Update Containers.md	2025-03-04 15:44:32 -08:00
Edoardo Aprà	8e59c6cfe8	Update Containers.md	2025-01-03 18:49:41 -08:00
Edoardo Aprà	d1955e451f	singularity bind	2023-06-29 10:47:25 -07:00
Edoardo Aprà	415264420f	720 images	2023-03-17 17:56:01 -07:00
Edoardo Aprà	ee3f879115	singularity update	2022-10-18 22:45:25 -07:00
Edoardo Aprà	a4b81d8720	nwchem-dev.ompi40x	2022-10-17 13:58:26 -07:00
Edoardo Aprà	5913a7705a	update	2022-10-12 14:08:30 -07:00
Edoardo Aprà	e7eaaf342d	singularity update	2022-10-12 13:56:18 -07:00
Edoardo Aprà	9092ed71c6	SINGULARITYENV_SCRATCH_DIR=/big_scratch	2022-10-11 14:59:48 -07:00
Edoardo Aprà	f51c1cd2b6	SINGULARITYENV_NWCHEM_BASIS_LIBRARY	2022-10-11 14:54:43 -07:00
Edoardo Aprà	73e29642fd	singulariy update	2022-10-11 10:45:44 -07:00
Edoardo Aprà	8f3a4f81ac	Update Containers.md	2022-09-22 22:29:50 -07:00
Edoardo Aprà	a78f30a43d	Update Containers.md	2022-06-03 19:07:32 -07:00
Edoardo Aprà	a5d72feb41	Update Containers.md	2022-06-03 19:04:29 -07:00
Edoardo Aprà	afaf1e70af	Update Containers.md	2022-06-03 18:56:45 -07:00
Edoardo Aprà	ea6288a660	Update Containers.md	2022-06-01 12:35:13 -07:00
Edoardo Aprà	e3bca920d2	podman	2022-06-01 12:34:41 -07:00
edoapra	e40f94b697	formatting	2022-03-03 10:55:40 -08:00
edoapra	db7315acfa	links	2022-03-01 19:07:57 -08:00
Edoardo Aprà	92a4753374	shm size	2022-02-10 18:32:46 -08:00
Edoardo Aprà	06d558876c	Update Containers.md	2022-01-31 16:55:32 -08:00
Edoardo Aprà	96737d2ab5	Update Containers.md	2022-01-31 16:47:38 -08:00
Edoardo Aprà	048926bb0c	Update Containers.md	2022-01-31 16:35:05 -08:00
Edoardo Aprà	43537c643b	more ghcr.io details ... Former-commit-id: 05460d24af22133440124d59a4dd8520253864a8	2022-01-03 16:49:53 -08:00
Edoardo Aprà	497d690775	added ghcr.io mention ... Former-commit-id: b459316a3f7d56d36541d414e564dc71f317b05e	2022-01-03 16:30:00 -08:00
Edoardo Aprà	a8a97408e1	formatting ... Former-commit-id: 3551b380c91a204a084ed29d18d51a6dc128eb19	2021-01-05 18:43:35 -08:00
Edoardo Aprà	8f37cec6f1	links ... Former-commit-id: bb9f588f1cc9f645b1d21fc82deeffd9a2b5047e	2021-01-05 18:35:10 -08:00
Edoardo Aprà	965a3ac3c2	singularity ... Former-commit-id: 880f2dc95be8fae8e543413a49019b06f77f9f36	2021-01-05 18:19:44 -08:00
Edoardo Aprà	78b0e7292a	containers ... Former-commit-id: 4fd922389880dbbd6e0857a15a7ed9370f3145b0	2021-01-05 17:59:28 -08:00