- 06 Oct, 2021 1 commit
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juan rodriguez-carvajal authored
Change in Bond_Str.f90 to avoid a division by zero in some circumstances. Downgrading the optimization to O2 in Bond_Str to improve the calculation of BVEL maps.
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- 09 Dec, 2020 1 commit
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juan rodriguez-carvajal authored
Changes in Bond_Str for controlling errors related with unknown pairs. Change in CFML_Conf_Calc.f90 to ensure that user-given BVEL parameters supersede tabulated or calculated (SOFTBVS) parameters.
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- 01 Mar, 2018 1 commit
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Juan Rodriguez-Carvajal authored
Changes in Bond_Str and Formal_Charges to handle a buffer file together with few arguments (species in Formal_Charges to select what to write in output CFL files, or gii_only, npercolation and nbvel for Bond_Str). Changes also in script crysfml_common.cmake to add CFML_Percolation.f90 into the full library. git-svn-id: https://forge.ill.fr/svn/crysfml@1600 06508225-4b59-0410-a2a9-fdab55894d57
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- 21 Jun, 2017 1 commit
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Juan Rodriguez-Carvajal authored
git-svn-id: https://forge.ill.fr/svn/crysfml@1536 06508225-4b59-0410-a2a9-fdab55894d57
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