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Documentation-no-Deploy Documentation-no-Deploy #73: by ksalimans
October 9, 2023 13:52 1m 0s 20-adding-vibration-mode-analysis
20-adding-vibration-mode-analysis
October 9, 2023 13:52 1m 0s
Added a test for reading comments Documentation-no-Deploy #72: Commit f499232 pushed by YHordijk
October 4, 2023 21:43 51s 37-support-for-custom-xyz-files
37-support-for-custom-xyz-files
October 4, 2023 21:43 51s
Documentation build Documentation-no-Deploy #71: Commit db9ea86 pushed by YHordijk
October 4, 2023 20:48 54s 37-support-for-custom-xyz-files
37-support-for-custom-xyz-files
October 4, 2023 20:48 54s
Merge remote-tracking branch 'origin/20-adding-vibration-mode-analysi… Documentation-no-Deploy #70: Commit 7d42e0e pushed by ksalimans
October 2, 2023 12:18 56s 20-adding-vibration-mode-analysis
20-adding-vibration-mode-analysis
October 2, 2023 12:18 56s
Merge pull request #36 from TheoChem-VU/main Documentation-no-Deploy #69: Commit aa0315e pushed by ksalimans
October 2, 2023 12:14 57s 20-adding-vibration-mode-analysis
20-adding-vibration-mode-analysis
October 2, 2023 12:14 57s
Merge pull request #35 from TheoChem-VU/main Documentation-no-Deploy #68: Commit 99e59a5 pushed by YHordijk
October 1, 2023 20:44 55s 29-read-vibration-data-from-dftb-calcs
29-read-vibration-data-from-dftb-calcs
October 1, 2023 20:44 55s
Removed unnecessary variable Documentation-no-Deploy #67: Commit e39f5fc pushed by YHordijk
September 24, 2023 06:28 52s 29-read-vibration-data-from-dftb-calcs
29-read-vibration-data-from-dftb-calcs
September 24, 2023 06:28 52s
Removed property reading from get_calc_settings, as it should not hav… Documentation-no-Deploy #66: Commit 7e72583 pushed by YHordijk
September 24, 2023 06:25 1m 7s 29-read-vibration-data-from-dftb-calcs
29-read-vibration-data-from-dftb-calcs
September 24, 2023 06:25 1m 7s
Removing unnecessary reader_ams Documentation-no-Deploy #65: Commit f7f5524 pushed by YHordijk
September 24, 2023 06:20 1m 11s 31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
September 24, 2023 06:20 1m 11s
Now reading task from input from input parser Documentation-no-Deploy #64: Commit 0a36830 pushed by YHordijk
September 24, 2023 06:18 52s 31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
September 24, 2023 06:18 52s
Documentation build Documentation-no-Deploy #63: Commit 39c042d pushed by YHordijk
September 24, 2023 06:17 57s 31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
31-use-new-input-reader-exclusively-to-read-values-from-the-user-input
September 24, 2023 06:17 57s
Update build_docs.yml Documentation-no-Deploy #62: Commit 9399db0 pushed by YHordijk
September 24, 2023 06:05 54s 28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
September 24, 2023 06:05 54s
Merge pull request #30 from TheoChem-VU/28-read-vibrationalanalysis-j… Documentation-no-Deploy #61: Commit 76ca8d1 pushed by YHordijk
September 23, 2023 21:49 54s 29-read-vibration-data-from-dftb-calcs
29-read-vibration-data-from-dftb-calcs
September 23, 2023 21:49 54s
Intensities are not written by default for some calculations, so we h… Documentation-no-Deploy #60: Commit eb6cd39 pushed by YHordijk
September 23, 2023 21:48 55s 28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
September 23, 2023 21:48 55s
Removed the check for adf.rkf presence and moved definition of reader… Documentation-no-Deploy #59: Commit 3e24c0a pushed by YHordijk
September 23, 2023 21:43 55s 29-read-vibration-data-from-dftb-calcs
29-read-vibration-data-from-dftb-calcs
September 23, 2023 21:43 55s
Removed the check for adf.rkf presence and moved definition of reader… Documentation-no-Deploy #58: Commit 3e24c0a pushed by YHordijk
September 17, 2023 11:45 55s 28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
September 17, 2023 11:45 55s
Added NMR blocks Documentation-no-Deploy #57: Commit 8c44807 pushed by YHordijk
September 17, 2023 11:44 55s 28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
28-read-vibrationalanalysis-jobs-has-a-different-folder-structure
September 17, 2023 11:44 55s
Added NMR blocks Documentation-no-Deploy #56: Commit 8c44807 pushed by YHordijk
September 16, 2023 12:52 51s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 16, 2023 12:52 51s
Rmoved unnecessary import Documentation-no-Deploy #55: Commit 221e462 pushed by YHordijk
September 16, 2023 10:55 53s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 16, 2023 10:55 53s
Fixing Ruff issues Documentation-no-Deploy #54: Commit 0b161d4 pushed by YHordijk
September 16, 2023 10:53 54s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 16, 2023 10:53 54s
Removing unnecessary code and fixed wrong path Documentation-no-Deploy #53: Commit dc51980 pushed by YHordijk
September 16, 2023 10:51 59s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 16, 2023 10:51 59s
Added test cases to test reading and converting ams inputfiles Documentation-no-Deploy #52: Commit 0597af0 pushed by YHordijk
September 16, 2023 10:50 44s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 16, 2023 10:50 44s
Rewrote get_ams_input to use all blocks defined on the SCM website Documentation-no-Deploy #51: Commit 391cca9 pushed by YHordijk
September 15, 2023 22:03 56s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 15, 2023 22:03 56s
Update test_results.py Documentation-no-Deploy #50: Commit 16a5560 pushed by SiebeLeDe
September 15, 2023 19:31 1m 3s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 15, 2023 19:31 1m 3s
Added a missing block Documentation-no-Deploy #49: Commit 050890f pushed by YHordijk
September 15, 2023 18:32 53s 25-read-and-summarize-the-level-of-theory-for-adf-calculations
25-read-and-summarize-the-level-of-theory-for-adf-calculations
September 15, 2023 18:32 53s