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add ase pwdft calculator file to pynta CI Tests #747: Commit fe8c53a pushed by sakim8048
December 13, 2024 17:24 3m 23s pynta-pwdft
pynta-pwdft
December 13, 2024 17:24 3m 23s
added conditional statement to import pwdft module to use PWDFT ASE c… CI Tests #746: Commit 0169052 pushed by sakim8048
December 13, 2024 17:17 3m 20s pynta-pwdft
pynta-pwdft
December 13, 2024 17:17 3m 20s
add new class,HFSP,HFSP_noPBC, for OCP CI Tests #745: Commit 6c736c2 pushed by sakim8048
December 13, 2024 17:11 11m 27s pynta_ocp
pynta_ocp
December 13, 2024 17:11 11m 27s
add pwdft ase calculator in ase_pwdft/ folder CI Tests #744: Commit 0a809dc pushed by sakim8048
December 13, 2024 01:02 11m 40s pynta-pwdft
pynta-pwdft
December 13, 2024 01:02 11m 40s
Add restart function and machine keyword option for restart CI Tests #743: Commit ac00616 pushed by sakim8048
December 13, 2024 00:18 11m 6s pynta-pwdft
pynta-pwdft
December 13, 2024 00:18 11m 6s
Add machine keyword to pynta object CI Tests #742: Commit 568941b pushed by sakim8048
December 13, 2024 00:09 11m 30s pynta-pwdft
pynta-pwdft
December 13, 2024 00:09 11m 30s
delete "initial_atom" code CI Tests #741: Commit 4e01011 pushed by mjohnson541
December 10, 2024 00:48 27s pynta_mace
pynta_mace
December 10, 2024 00:48 27s
add missing import CI Tests #740: Commit 41ef080 pushed by mjohnson541
December 10, 2024 00:12 17s pynta_mace
pynta_mace
December 10, 2024 00:12 17s
fix import CI Tests #739: Commit da880d4 pushed by mjohnson541
December 10, 2024 00:06 17s pynta_mace
pynta_mace
December 10, 2024 00:06 17s
fix indentation CI Tests #738: Commit bd36e7e pushed by mjohnson541
December 10, 2024 00:04 21s pynta_mace
pynta_mace
December 10, 2024 00:04 21s
delete temporary files in Wrapper_ALMACE CI Tests #737: Commit 2f94bda pushed by mjohnson541
December 10, 2024 00:03 21s pynta_mace
pynta_mace
December 10, 2024 00:03 21s
fix write call in script CI Tests #736: Commit 3fcc270 pushed by mjohnson541
December 10, 2024 00:01 17s pynta_mace
pynta_mace
December 10, 2024 00:01 17s
fix write call CI Tests #735: Commit 827506c pushed by mjohnson541
December 10, 2024 00:00 19s pynta_mace
pynta_mace
December 10, 2024 00:00 19s
invoke Calculator directly when inheriting up level calculate CI Tests #734: Commit 8124e43 pushed by mjohnson541
December 9, 2024 23:51 3m 24s pynta_mace
pynta_mace
December 9, 2024 23:51 3m 24s
explicitly call Calculator.__init__ CI Tests #733: Commit e3eaa44 pushed by mjohnson541
December 9, 2024 23:46 3m 13s pynta_mace
pynta_mace
December 9, 2024 23:46 3m 13s
Geometry Analysis and Coverage Dependence Part 1 CI Tests #732: Pull request #46 synchronize by mjohnson541
December 9, 2024 23:39 2m 59s cov_dep
cov_dep
December 9, 2024 23:39 2m 59s
clean up CI Tests #731: Commit 8b10139 pushed by mjohnson541
December 9, 2024 23:39 2m 56s cov_dep
cov_dep
December 9, 2024 23:39 2m 56s
Included required import for post-processing notebook CI Tests #730: Commit fe15763 pushed by tdprice-858
December 9, 2024 19:47 3m 19s therm_kin
therm_kin
December 9, 2024 19:47 3m 19s
Added new method to thermo class which calls all internal methods to … CI Tests #729: Commit 5b15962 pushed by tdprice-858
December 9, 2024 19:38 3m 22s therm_kin
therm_kin
December 9, 2024 19:38 3m 22s
Added new method to thermo class to generate RMG Adsorbate thermo lib… CI Tests #728: Commit 9c530bd pushed by tdprice-858
December 9, 2024 19:31 4m 7s therm_kin
therm_kin
December 9, 2024 19:31 4m 7s
Fixed bug to generalize metal used CI Tests #727: Commit 7574d03 pushed by tdprice-858
December 9, 2024 19:25 3m 17s therm_kin
therm_kin
December 9, 2024 19:25 3m 17s
Added new method to thermo class to fit NASA polynomial CI Tests #726: Commit 58b33d1 pushed by tdprice-858
December 9, 2024 19:07 3m 24s therm_kin
therm_kin
December 9, 2024 19:07 3m 24s
Added new method to thermo class to calculate the temp corrections fo… CI Tests #725: Commit c568bdd pushed by tdprice-858
December 9, 2024 18:57 3m 14s therm_kin
therm_kin
December 9, 2024 18:57 3m 14s
Added new method to thermo class to calculate the temp corrections fo… CI Tests #724: Commit c9408f7 pushed by tdprice-858
December 9, 2024 18:53 3m 28s therm_kin
therm_kin
December 9, 2024 18:53 3m 28s
Created method for thermo class to calculate adsorbate heats of forma… CI Tests #723: Commit a12f118 pushed by tdprice-858
December 9, 2024 18:41 3m 19s therm_kin
therm_kin
December 9, 2024 18:41 3m 19s