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Report electronic energy in an output file CI #4435: Pull request #708 opened by JintaoWu98
October 23, 2023 13:14 1h 42m 7s report_e_elect
report_e_elect
October 23, 2023 13:14 1h 42m 7s
Tests: save e_elect summary in a YAML file CI #4434: Commit 4fcf5c6 pushed by alongd
October 23, 2023 12:30 1h 29m 30s report_e_elect
report_e_elect
October 23, 2023 12:30 1h 29m 30s
Tests: save e_elect summary in a YAML file CI #4433: Commit cf7ff55 pushed by alongd
October 23, 2023 12:21 1h 56m 34s report_e_elect
report_e_elect
October 23, 2023 12:21 1h 56m 34s
CI CI #4432: Scheduled
October 23, 2023 00:49 1h 34m 32s main
main
October 23, 2023 00:49 1h 34m 32s
Add method "save_e_elect" to save electronic energy to the output file. CI #4431: Commit 42cae71 pushed by JintaoWu98
October 22, 2023 10:44 1h 34m 3s report_e_elect
report_e_elect
October 22, 2023 10:44 1h 34m 3s
Trial, use a different method to write the YAML file CI #4430: Commit 1388220 pushed by JintaoWu98
October 22, 2023 09:49 1h 43m 12s report_e_elect
report_e_elect
October 22, 2023 09:49 1h 43m 12s
Fixedup for the YAML writing method CI #4429: Commit 3a80031 pushed by JintaoWu98
October 22, 2023 09:48 1h 28m 55s report_e_elect
report_e_elect
October 22, 2023 09:48 1h 28m 55s
Trial, use a different method to write the YAML file CI #4428: Commit d4155f7 pushed by JintaoWu98
October 22, 2023 09:20 1h 18m 57s report_e_elect
report_e_elect
October 22, 2023 09:20 1h 18m 57s
Another trial CI #4427: Commit 5c4f7a5 pushed by JintaoWu98
October 22, 2023 09:17 1h 17m 8s report_e_elect
report_e_elect
October 22, 2023 09:17 1h 17m 8s
Trial, use a different method to write the YAML file CI #4426: Commit a3534c0 pushed by JintaoWu98
October 22, 2023 09:00 1h 14m 43s report_e_elect
report_e_elect
October 22, 2023 09:00 1h 14m 43s
CI CI #4425: Scheduled
October 22, 2023 00:52 1h 34m 12s main
main
October 22, 2023 00:52 1h 34m 12s
CI CI #4424: Scheduled
October 21, 2023 00:47 1h 53m 36s main
main
October 21, 2023 00:47 1h 53m 36s
Add method "save_e_elect" to save electronic energy to the output file. CI #4423: Commit efb95d3 pushed by JintaoWu98
October 20, 2023 09:49 1h 34m 54s report_e_elect
report_e_elect
October 20, 2023 09:49 1h 34m 54s
CI CI #4422: Scheduled
October 20, 2023 00:49 1h 53m 12s main
main
October 20, 2023 00:49 1h 53m 12s
CI CI #4421: Scheduled
October 19, 2023 00:49 1h 47m 19s main
main
October 19, 2023 00:49 1h 47m 19s
CI CI #4420: Scheduled
October 18, 2023 00:49 1h 26m 8s main
main
October 18, 2023 00:49 1h 26m 8s
Specify parameter "optimized" as "True" in "save_conformers_file" for… CI #4419: Commit b2171a3 pushed by JintaoWu98
October 17, 2023 02:07 1h 29m 5s conf_ff_e
conf_ff_e
October 17, 2023 02:07 1h 29m 5s
CI CI #4418: Scheduled
October 17, 2023 00:49 1h 28m 27s main
main
October 17, 2023 00:49 1h 28m 27s
CI CI #4417: Scheduled
October 16, 2023 00:50 1h 53m 18s main
main
October 16, 2023 00:50 1h 53m 18s
CI CI #4416: Scheduled
October 15, 2023 00:52 1h 24m 58s main
main
October 15, 2023 00:52 1h 24m 58s
CI CI #4415: Scheduled
October 14, 2023 00:47 1h 49m 34s main
main
October 14, 2023 00:47 1h 49m 34s
CI CI #4414: Scheduled
October 13, 2023 00:50 1h 45m 8s main
main
October 13, 2023 00:50 1h 45m 8s
Added test for assuring energy is reported in the 'conformers_before_… CI #4413: Commit e77766e pushed by JintaoWu98
October 12, 2023 04:04 1h 18m 0s conf_ff_e
conf_ff_e
October 12, 2023 04:04 1h 18m 0s
CI CI #4412: Scheduled
October 12, 2023 00:46 1h 25m 17s main
main
October 12, 2023 00:46 1h 25m 17s
f! plotter CI #4411: Commit fbf4f1c pushed by alongd
October 11, 2023 12:02 1h 14m 2s conf_ff_e
conf_ff_e
October 11, 2023 12:02 1h 14m 2s
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