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DRAFT: Move periodic table definition to dictionary #138

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Apr 25, 2024
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6 changes: 6 additions & 0 deletions fpm.toml
Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,7 @@ source-dir="src"
#Pull from github
#testify = { git = "git@github.com:nakib/testify.git" }
testify = {path = "thirdparty/testify"}
fhash = { git = "https://github.com/LKedward/fhash.git" }

#Use local copy from thirdparty directory
spglib = {path = "thirdparty/spglib"}
Expand Down Expand Up @@ -59,6 +60,11 @@ name = "test_autodiff"
source-dir="test"
main = "test_autodiff.f90"

[[test]]
name = "test_periodictable"
source-dir="test"
main = "test_periodictable.f90"

[[test]]
name = "bte_regression"
source-dir="test"
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2 changes: 1 addition & 1 deletion src/autodiff.f90
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ module autodiff_m
!! automatic differentiation. At the moment, only the real(64)
!! kind is supported along with just the basis arithmetic operations.

use params, only: r64
use precision, only: r64

implicit none

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3 changes: 2 additions & 1 deletion src/bte.f90
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,8 @@ module bte_module
!! Module containing type and procedures related to the solution of the
!! Boltzmann transport equation (BTE).

use params, only: r64, i64, qe, kB, hbar_eVps
use precision, only: r64, i64
use params, only: qe, kB, hbar_eVps
use misc, only: print_message, exit_with_message, write2file_rank2_real, &
distribute_points, demux_state, binsearch, interpolate, demux_vector, mux_vector, &
trace, subtitle, append2file_transport_tensor, write2file_response, &
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3 changes: 2 additions & 1 deletion src/bz_sums.f90
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,8 @@
module bz_sums
!! Module containing the procedures to do Brillouin zone sums.

use params, only: r64, i64, kB, qe, pi, hbar_eVps, perm0, twopi, oneI, bohr2nm
use precision, only: r64, i64
use params, only: kB, qe, pi, hbar_eVps, perm0, twopi, oneI, bohr2nm
use misc, only: exit_with_message, print_message, write2file_rank2_real, &
distribute_points, Bose, Fermi, binsearch, mux_vector, twonorm, linspace, &
write2file_rank1_real
Expand Down
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