Adding options to add custom potentials and particles. Also setting t… #104
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…he mass from the isotope as the default value for the nuclear mass. Solves issues #31 and #100 Added the option to define "eta" (particles per orbital) directly from the input. As example, one test defining positron in closed shell. Removed the TIP4P particles and potentials from lib/databases, and now they are passed directly from the input (see these tests as examples). Added a test for the isotopes mass. Merged externalPotential and interPotential into a single module GTFpotential Now the script moves the fchk to/from the scratch. Also, when looking for the coefficients from these files, now it does not stop when it fails to find a fchk for a species, instead does a HCore guess. However, the fchks tests are still missing (related to #103)
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Nov 27, 2024
The tests worked because I didnt remove the potential files from the lib/ folder so it read those and got the correct result
jacharrym
approved these changes
Nov 27, 2024
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…he mass from the isotope as the default value for the nuclear mass. Solves issues #31 and #100
Added the option to define "eta" (particles per orbital) directly from the input. As example, one test defining positron in closed shell. Removed the TIP4P particles and potentials from lib/databases, and now they are passed directly from the input (see these tests as examples). Added a test for the isotopes mass.
Merged externalPotential and interPotential into a single module GTFpotential Now the script moves the fchk to/from the scratch. Also, when looking for the coefficients from these files, now it does not stop when it fails to find a fchk for a species, instead does a HCore guess. However, the fchks tests are still missing (related to #103)