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implement Berendsen thermostat Test #12: Commit 587e985 pushed by tjira
February 12, 2024 09:56 2h 2m 35s master
master
February 12, 2024 09:56 2h 2m 35s
fix the library example basis folder problem and rename constants Test #11: Commit 3de4807 pushed by tjira
February 12, 2024 08:47 2h 3m 18s master
master
February 12, 2024 08:47 2h 3m 18s
tests are now created manually Test #10: Commit f616dc5 pushed by tjira
February 11, 2024 17:16 1h 59m 33s master
master
February 11, 2024 17:16 1h 59m 33s
implement the unrestricted HF method Test #9: Commit 33cf8f4 pushed by tjira
February 9, 2024 14:53 2h 3m 11s master
master
February 9, 2024 14:53 2h 3m 11s
fix some bugs in MD simulation function and edit ORCA interface Test #8: Commit f1922cc pushed by tjira
February 8, 2024 14:51 2h 6m 18s master
master
February 8, 2024 14:51 2h 6m 18s
replace the unnamed namespace with iostream include Test #7: Commit 8852164 pushed by tjira
February 8, 2024 10:55 2h 1m 49s master
master
February 8, 2024 10:55 2h 1m 49s
add unnamed namespace to constant.h for correct language classification Test #6: Commit 1384694 pushed by tjira
February 8, 2024 10:45 2h 1m 21s master
master
February 8, 2024 10:45 2h 1m 21s
rewrite mathematica scripts in wolframscript Test #5: Commit 2df7e30 pushed by tjira
February 8, 2024 10:33 2h 2m 41s master
master
February 8, 2024 10:33 2h 2m 41s
add analytical RHF gradient and modify orca interface Test #4: Commit 24af657 pushed by tjira
February 8, 2024 08:29 2h 0m 37s master
master
February 8, 2024 08:29 2h 0m 37s
add library generation to tests Test #3: Commit 4898213 pushed by tjira
February 6, 2024 20:30 2h 0m 36s master
master
February 6, 2024 20:30 2h 0m 36s
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