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Bug in constant pressure MD that turned off constant P for all but fi… publish to pypi #153: Commit 5a00ca7 pushed by bernstei
October 30, 2024 19:16 22s main
main
October 30, 2024 19:16 22s
Another small bug in wfl.generate.md constant pressure publish to pypi #152: Commit f4d30db pushed by bernstei
October 30, 2024 18:50 26s main
main
October 30, 2024 18:50 26s
Small bug in wfl.generate.md constant pressure publish to pypi #151: Commit b734787 pushed by bernstei
October 30, 2024 18:35 22s main
main
October 30, 2024 18:35 22s
Small but in wfl.generate.md constant pressure publish to pypi #150: Commit 2ff6e34 pushed by bernstei
October 30, 2024 18:33 25s per_config_MD_temp
per_config_MD_temp
October 30, 2024 18:33 25s
Fix reraise in calculators.generic per-config calculator construction publish to pypi #149: Commit 4171132 pushed by bernstei
October 27, 2024 01:04 20s per_config_MD_temp
per_config_MD_temp
October 27, 2024 01:04 20s
Merge pull request #346 from libAtoms/per_config_MD_temp publish to pypi #148: Commit 918166a pushed by bernstei
October 24, 2024 20:42 21s main
main
October 24, 2024 20:42 21s
Add test for per-config T in MD publish to pypi #147: Commit f89eaf0 pushed by bernstei
October 24, 2024 19:35 19s per_config_MD_temp
per_config_MD_temp
October 24, 2024 19:35 19s
Fix detection of scalar temperature to work with any scalar, since e.… publish to pypi #146: Commit 064a6b7 pushed by bernstei
October 24, 2024 15:44 21s per_config_MD_temp
per_config_MD_temp
October 24, 2024 15:44 21s
mention MD per-config temperature and pressure in docstring publish to pypi #145: Commit e3ecb49 pushed by bernstei
October 24, 2024 14:20 22s per_config_MD_temp
per_config_MD_temp
October 24, 2024 14:20 22s
refactor md to allow for per-config temperature and pressure settings… publish to pypi #144: Commit ddd3eb4 pushed by bernstei
October 24, 2024 14:18 20s per_config_MD_temp
per_config_MD_temp
October 24, 2024 14:18 20s
Accept integer pressure in sample_pressure() publish to pypi #143: Commit 5e64aa7 pushed by bernstei
October 23, 2024 18:38 22s main
main
October 23, 2024 18:38 22s
Bump version to 0.3.2 publish to pypi #142: Commit 0141d5c pushed by bernstei
October 23, 2024 18:33 21s main
main
October 23, 2024 18:33 21s
publish to pypi publish to pypi #141: by bernstei
October 23, 2024 18:33 1m 3s v0.3.2
v0.3.2
October 23, 2024 18:33 1m 3s
Merge pull request #345 from libAtoms/fix_list_with_nested_configset_… publish to pypi #140: Commit 8fa3384 pushed by bernstei
October 23, 2024 14:16 25s main
main
October 23, 2024 14:16 25s
Switch remaining autopara jobs in test_list_with_nested_configset_inf… publish to pypi #139: Commit 712dd9c pushed by bernstei
October 23, 2024 02:03 23s fix_list_with_nested_configset_info
fix_list_with_nested_configset_info
October 23, 2024 02:03 23s
Remove _ConfigSet_loc from Atoms in do_remotely() when iterable is no… publish to pypi #138: Commit 30c8e69 pushed by bernstei
October 22, 2024 21:02 21s fix_list_with_nested_configset_info
fix_list_with_nested_configset_info
October 22, 2024 21:02 21s
Small error in _wrapped_autopara_wrappable docstring publish to pypi #137: Commit 377b923 pushed by bernstei
October 21, 2024 19:36 28s main
main
October 21, 2024 19:36 28s
Merge pull request #343 from libAtoms/md_logger_stdout publish to pypi #136: Commit 80a5a23 pushed by bernstei
October 11, 2024 16:17 24s main
main
October 11, 2024 16:17 24s
Improve generator.md logging publish to pypi #135: Commit 849f0e1 pushed by bernstei
October 11, 2024 14:26 22s md_logger_stdout
md_logger_stdout
October 11, 2024 14:26 22s
Merge pull request #342 from libAtoms/configset_nonexistent_files publish to pypi #134: Commit 3a5c4e5 pushed by bernstei
October 10, 2024 15:11 20s main
main
October 10, 2024 15:11 20s
Give better error message when ConfigSet is passed a file that does n… publish to pypi #133: Commit a47203f pushed by bernstei
October 10, 2024 13:04 21s configset_nonexistent_files
configset_nonexistent_files
October 10, 2024 13:04 21s
Merge pull request #341 from libAtoms/autopara_pass_none publish to pypi #132: Commit fe86214 pushed by bernstei
October 10, 2024 12:07 21s main
main
October 10, 2024 12:07 21s
Treat None passed into autopara_info same as not passing anything at … publish to pypi #131: Commit 8f4c1ff pushed by bernstei
October 9, 2024 23:48 19s autopara_pass_none
autopara_pass_none
October 9, 2024 23:48 19s
Merge pull request #338 from libAtoms/configset_add_op publish to pypi #130: Commit 2d600ae pushed by bernstei
October 3, 2024 19:21 19s main
main
October 3, 2024 19:21 19s
newer version of actions/upload-artifact in pytests workflow publish to pypi #129: Commit 17226f1 pushed by bernstei
October 3, 2024 18:18 17s configset_add_op
configset_add_op
October 3, 2024 18:18 17s