nested-fit 5.6.6.dev120__tar.gz → 5.6.7.dev121__tar.gz

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nested_fit
-Version: 5.6.6.dev120
+Version: 5.6.7.dev121
 Summary: The nested_fit package.
 Author: Martino Trassinelli, Lune Maillard, César Godinho
 Project-URL: Homepage, https://github.com/martinit18/nested_fit

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/nested_fit.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: nested_fit
-Version: 5.6.6.dev120
+Version: 5.6.7.dev121
 Summary: The nested_fit package.
 Author: Martino Trassinelli, Lune Maillard, César Godinho
 Project-URL: Homepage, https://github.com/martinit18/nested_fit

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/nested_fit.egg-info/SOURCES.txt

@@ -218,5 +218,4 @@ test/CMakeLists.txt
 test/README.md
 test/str.f90
 test/test.f90
-tmp/.nf_input.yaml.~6ff749be
-tmp/nf_input.yaml
+tmp/.nf_input.yaml.~6ff749be

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/pynested_fit/nested_res.py

@@ -123,7 +123,8 @@ class Analysis(object):
                 sep=r"\s+",
                 engine='python',
                 header=0,
-                names=["density","energy"]
+                names=["density","energy"],
+                usecols=[0, 1] # (Damià) if Q_POTENTIAL file also has columns V, Q, T
             )
             print(self.df_e.columns)
             print('Available parameters:', list(self.df_e.columns))
@@ -1311,8 +1312,8 @@ class Analysis(object):
 
         # Plot interpolation
         if clear: plt.clf()
-        plt.xlabel('Value of parameter ' + title1)
-        plt.ylabel('Value of parameter ' + title2)
+        plt.xlabel('Value of parameter ' + title1) # (Damià) title1 and title2 not defined in this function.
+        plt.ylabel('Value of parameter ' + title2) # I guess they should be par_name1 and par_name2. Please check.
         # Plot the 2D interpolation
         plt.axis([xmin, xmax, ymin, ymax])
         if levels:

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "nested_fit"
-version = "5.6.6.dev120"
+version = "5.6.7.dev121"
 description = "The nested_fit package."
 readme = "README.md"
 
@@ -65,7 +65,7 @@ archs = ["x86_64", "arm64"]
 archs = ["x86_64"]
 
 [tool.setuptools_scm]
-fallback_version = "5.6.6.dev120"
+fallback_version = "5.6.7.dev121"
 
 [options]
 python_requires = ">=3.8"

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/src/Mod_input_parse.f90

@@ -418,11 +418,11 @@ MODULE MOD_INPUTPARSE
         END DO
     END SUBROUTINE
 
-    ! Max subkeys = 1024
+    ! Max subkeys = 1024*4 ! (Damià) *4 to allow for more params in nf_input.yaml
     SUBROUTINE INPUTDATA_MAP_SUBKEYSOF(map, key, output, count)
         CLASS(InputDataMap_t)   , INTENT(INOUT), TARGET :: map
         CHARACTER(*)            , INTENT(IN)            :: key
-        CHARACTER(128)          , INTENT(OUT)           :: output(1024)
+        CHARACTER(128)          , INTENT(OUT)           :: output(1024*4) ! (Damià) *4 to allow for more params in nf_input.yaml
         INTEGER                 , INTENT(OUT)           :: count
         INTEGER                                         :: i
         TYPE(InputDataMapPair_t), POINTER               :: next

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/src/Mod_potentials.f90

@@ -640,11 +640,12 @@ CONTAINS
     REAL(8), DIMENSION(:), INTENT(IN) :: par
     REAL(8), DIMENSION(4) :: Q_ENERGY_LJ_2D_LP_PRIOR
     REAL(8), PARAMETER :: pi=3.141592653589793d0
+    INTEGER(4), PARAMETER :: first_coord = 7
     REAL(8) ::  eps=1.
-    REAL(8), DIMENSION(SIZE(par)-5) :: x
-    REAL(8), DIMENSION(SIZE(par)-5+2*INT(par(1))) :: y
+    REAL(8), DIMENSION(SIZE(par)-(first_coord-1)) :: x
+    REAL(8), DIMENSION(SIZE(par)-(first_coord-1)+2*INT(par(1))) :: y
     !REAL(8), DIMENSION(3*INT(par(1))) :: x_c     
-    INTEGER(4) :: N, i, j, P, k, ind_xi, ind_xj, first_coord
+    INTEGER(4) :: N, i, j, P, k, ind_xi, ind_xj
     REAL(8) :: rij, ener, r0, tau, nu, m, rharm, lambda_P2, dx, dy, box_x, box_y, V, harm
     
     N = INT(par(1))
@@ -658,7 +659,7 @@ CONTAINS
     !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
     m = par(4)
     r0 = par(5)
-    first_coord = 7 ! npar of 1st coordinate
+    ! first_coord = 7 ! npar of 1st coordinate
     lambda_P2 = 1./(m*P*tau**2)
     y(:(2*N*(P-1))) = par((first_coord+2*N):) ! First P-1 beads
     DO i=1,2*N
@@ -705,4 +706,4 @@ CONTAINS
   
 
 
-END MODULE MOD_POTENTIALS
+END MODULE MOD_POTENTIALS

{nested_fit-5.6.6.dev120 → nested_fit-5.6.7.dev121}/src/nested_fit.f90

@@ -1137,8 +1137,8 @@ PROGRAM NESTED_FIT
    INTEGER                        :: numparams
    INTEGER                        :: i
    LOGICAL                        :: fix_logical = .FALSE.
-   CHARACTER(128)                 :: legacy_param_keys(1024)
-   CHARACTER(128)                 :: legacy_param_names(1024)
+   CHARACTER(128)                 :: legacy_param_keys(1024*4) ! (Damià) *4 to allow for more params in nf_input.yaml
+   CHARACTER(128)                 :: legacy_param_names(1024*4) ! (Damià) *4 to allow for more params in nf_input.yaml
    INTEGER                        :: legacy_param_count
    CHARACTER(128)                 :: splitarr(16)
    INTEGER                        :: splitarr_count

nested_fit-5.6.6.dev120/tmp/nf_input.yaml

@@ -1,59 +0,0 @@
-calculation_mode: Q_POTENTIAL
-clustering:
-  enabled: false
-  method: k
-  # parameter1: 0.5
-  # parameter2: 0.2
-convergence:
-  accuracy: -10
-  method: ENERGY_MAX
-  parameter: 0.01
-datafiles: []
-function:
-  expression: Q_ENERGY_LJ_2D_PBC
-  params:
-    # --- Constants ---
-    N:    { fixed: true, value:   2, step: -1, min: -5.0, max: 5.0, npar: 1 }
-    P:    { fixed: true, value:   3, step: -1, min: -5.0, max: 5.0, npar: 2 }
-    tau:  { fixed: true, value: 0.5, step: -1, min: -5.0, max: 5.0, npar: 3 }
-    m:    { fixed: true, value: 1.0, step: -1, min: -5.0, max: 5.0, npar: 4 }
-    r0:   { fixed: true, value: 0.5, step: -1, min: -5.0, max: 5.0, npar: 5 }
-    
-    # --- Coordinates (Bead 1, Atom 1) ---
-    x_11: { value:  0.0, step: -1, min: -5.0, max: 5.0, npar: 6 }
-    y_11: { value:  0.0, step: -1, min: -5.0, max: 5.0, npar: 7 }
-    
-    # --- Coordinates (Bead 1, Atom 2) ---
-    x_12: { value:  0.0, step: -1, min: -5.0, max: 5.0, npar: 8 }
-    y_12: { value:  0.0, step: -1, min: -5.0, max: 5.0, npar: 9 }
-    
-    # --- Coordinates (Bead 2, Atom 1) ---
-    x_21: { value:  0.1, step: -1, min: -5.0, max: 5.0, npar: 10 }
-    y_21: { value:  0.1, step: -1, min: -5.0, max: 5.0, npar: 11 }
-    
-    # --- Coordinates (Bead 2, Atom 2) ---
-    x_22: { value:  0.1, step: -1, min: -5.0, max: 5.0, npar: 12 }
-    y_22: { value:  0.1, step: -1, min: -5.0, max: 5.0, npar: 13 }
-    
-    # --- Coordinates (Bead 3, Atom 1) ---
-    x_31: { value: -0.1, step: -1, min: -5.0, max: 5.0, npar: 14 }
-    y_31: { value: -0.1, step: -1, min: -5.0, max: 5.0, npar: 15 }
-    
-    # --- Coordinates (Bead 3, Atom 2) ---
-    x_32: { value: -0.1, step: -1, min: -5.0, max: 5.0, npar: 16 }
-    y_32: { value: -0.1, step: -1, min: -5.0, max: 5.0, npar: 17 }
-likelihood: GAUSSIAN
-search:
-  hard_writing: true
-  livepoints: 1000
-  max_steps: 100000
-  max_tries: 1000
-  method: SLICE_SAMPLING
-  num_tries: 1
-  param1: 0.5
-  param2: 3
-  tries_mult: 100
-version: 5.6
-writing:
-  all_parameters: true
-  statistics: true