From 66c5a3d613c8940e7ff11f9f7a2fcf50b7b63d6d Mon Sep 17 00:00:00 2001 From: whitead Date: Wed, 24 Jul 2024 15:50:45 +0000 Subject: [PATCH] deploy: a1d4988d299c67ffa619dee24a9ef3b0b5c93c26 --- Atlas_Figure.html | 24 +++---- Custom_Group.html | 10 +-- Energy_Figure.html | 124 ++++++++++++++++------------------ Tutorial.html | 16 ++--- _images/Energy_Figure_9_0.png | Bin 29681 -> 28357 bytes _images/Tutorial_10_0.png | Bin 7177 -> 7345 bytes _images/Tutorial_13_0.png | Bin 44263 -> 45495 bytes _images/Tutorial_16_0.png | Bin 91264 -> 87799 bytes _images/Tutorial_20_0.png | Bin 4654 -> 5079 bytes _images/Tutorial_8_0.png | Bin 10131 -> 9618 bytes api.html | 10 +-- searchindex.js | 2 +- 12 files changed, 78 insertions(+), 108 deletions(-) diff --git a/Atlas_Figure.html b/Atlas_Figure.html index 567e8c1..c74fc66 100644 --- a/Atlas_Figure.html +++ b/Atlas_Figure.html @@ -101,12 +101,6 @@

Figure 2 From Paper -
/opt/hostedtoolcache/Python/3.8.14/x64/lib/python3.8/site-packages/symd/groups.py:442: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray.
-  "Trigonal": np.array(  # cubic, plus use b_y as shear
-
-
-
@@ -327,10 +321,8 @@

Make Atlas
Simulating 2 particles: 6-2
-
-
-
{"steps": 1000, "n_particles": 2, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "crystal-6-2/group-6.dat", "cell_log_file": "crystal-6-2/cell_log_file.dat", "print_period": 10000.0, "cell": [6.32465, 0.0, 0.0, 6.32465], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "crystal-6-2/group-6.dat", "group": "crystal-6-2/group-6.json"}
-Info: You are running version fd57 of symd
+{"steps": 1000, "n_particles": 2, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "crystal-6-2/group-6.dat", "cell_log_file": "crystal-6-2/cell_log_file.dat", "print_period": 10000.0, "cell": [6.32465, 0.0, 0.0, 6.32465], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "crystal-6-2/group-6.dat", "group": "crystal-6-2/group-6.json"}
+Info: You are running version a1d4 of symd
 Assuming you'll pass parameters via stdin. Waiting...
 Warning: assuming default value for position_log_period = 0
 Warning: assuming default value for velocity_log_period = 0
@@ -366,7 +358,7 @@ 

Make Atlas -
[<matplotlib.lines.Line2D at 0x7f2a3af092e0>]
+
[<matplotlib.lines.Line2D at 0x7f8748e82160>]
 
_images/Atlas_Figure_7_1.png @@ -379,7 +371,7 @@

Make Atlas -

-
@@ -193,7 +187,7 @@

Figure 1 from Paper -
<matplotlib.legend.Legend at 0x7fd219393e50>
+
<matplotlib.legend.Legend at 0x7faefdbd6df0>
 
_images/Energy_Figure_5_1.png @@ -225,39 +219,36 @@

All Sims -
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-3.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [2.71442, 0.0, 0.0, 0.0, 2.71442, 0.0, 0.0, 0.0, 2.71442], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-3.dat", "group": "sim2d/group-3.json"}
-Info: You are running version fd57 of symd
+
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-6.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [3.41995, 0.0, 0.0, 0.0, 3.41995, 0.0, 0.0, 0.0, 3.41995], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-6.dat", "group": "sim2d/group-6.json"}
+Info: You are running version a1d4 of symd
 Assuming you'll pass parameters via stdin. Waiting...
 Warning: assuming default value for position_log_period = 0
 Warning: assuming default value for velocity_log_period = 0
 Warning: assuming default value for force_log_period = 0
 Warning: Setting masses to 1.0
-Info: Loaded group group-3 with 4 particles and 2 members
+Info: Loaded group group-6 with 4 particles and 2 members
 Info: Unormed vectors (column wise):
-Info: 2.714420 0.000000 0.000000 
-Info: 0.000000 2.714420 0.000000 
-Info: 0.000000 0.000000 2.714420 
+Info: 3.419950 0.000000 0.000000 
+Info: 0.000000 3.419950 0.000000 
+Info: 0.000000 0.000000 3.419950 
 Info: Projected vectors:
-Info: 2.714420 0.000000 0.000000 
-Info: 0.000000 5.428840 0.000000 
-Info: 0.000000 0.000000 2.714420 
+Info: 3.419950 0.000000 0.000000 
+Info: 0.000000 3.419950 0.000000 
+Info: 0.000000 0.000000 3.419950 
 Info: Inverse Projected vectors:
-Info: 0.368403 0.000000 -0.000000 
-Info:-0.000000 0.184201 -0.000000 
-Info:-0.000000 -0.000000 0.368403 
+Info: 0.292402 0.000000 -0.000000 
+Info:-0.000000 0.292402 -0.000000 
+Info:-0.000000 -0.000000 0.292402 
 Info: Duplicating 4 particles into 4 real particles and 996 ghost for group with 2 elements and 124 tilings. Each cell has 8 particles.
 Info: Computed 12 degrees of freedom
         Step         Time            T           PE           KE            E       Htherm            V
-           0            0  1.09929e+07      80187.3  6.59574e+07  6.60376e+07  6.60376e+07      40.0001
-         300          1.5  3.25732e+20     -5.42198  1.95439e+21  1.95439e+21  1.95439e+21      40.0001
+           0            0  9.63701e+30      711.414  5.78221e+31  5.78221e+31  5.78221e+31      39.9999
 
-Exiting due to high temperature or energy  (T = 3.44219e+27)
+Exiting due to high temperature or energy  (T = 9.63701e+30)
 
 Failed to complete simulation. Ended with code 1
-
-
-
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-6.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [2.71442, 0.0, 0.0, 0.0, 2.71442, 0.0, 0.0, 0.0, 2.71442], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-6.dat", "group": "sim2d/group-6.json"}
-Info: You are running version fd57 of symd
+{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-6.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [3.41995, 0.0, 0.0, 0.0, 3.41995, 0.0, 0.0, 0.0, 3.41995], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-6.dat", "group": "sim2d/group-6.json"}
+Info: You are running version a1d4 of symd
 Assuming you'll pass parameters via stdin. Waiting...
 Warning: assuming default value for position_log_period = 0
 Warning: assuming default value for velocity_log_period = 0
@@ -265,83 +256,84 @@ 

All Sims
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-10.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [3.41995, 0.0, 0.0, 0.0, 3.41995, 0.0, 0.0, 0.0, 3.41995], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-10.dat", "group": "sim2d/group-10.json"}
-Info: You are running version fd57 of symd
+
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-8.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [4.30888, 0.0, 0.0, 0.0, 4.30888, 0.0, 0.0, 0.0, 4.30888], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-8.dat", "group": "sim2d/group-8.json"}
+Info: You are running version a1d4 of symd
 Assuming you'll pass parameters via stdin. Waiting...
 Warning: assuming default value for position_log_period = 0
 Warning: assuming default value for velocity_log_period = 0
 Warning: assuming default value for force_log_period = 0
 Warning: Setting masses to 1.0
-Info: Loaded group group-10 with 4 particles and 4 members
+Info: Loaded group group-8 with 4 particles and 4 members
 Info: Unormed vectors (column wise):
-Info: 3.419950 0.000000 0.000000 
-Info: 0.000000 3.419950 0.000000 
-Info: 0.000000 0.000000 3.419950 
+Info: 4.308880 0.000000 0.000000 
+Info: 0.000000 4.308880 0.000000 
+Info: 0.000000 0.000000 4.308880 
 Info: Projected vectors:
-Info: 3.419950 0.000000 0.000000 
-Info: 0.000000 6.839900 0.000000 
-Info: 0.000000 0.000000 3.419950 
+Info: 4.308880 0.000000 0.000000 
+Info: 0.000000 4.308880 0.000000 
+Info: 0.000000 0.000000 4.308880 
 Info: Inverse Projected vectors:
-Info: 0.292402 0.000000 -0.000000 
-Info:-0.000000 0.146201 -0.000000 
-Info:-0.000000 -0.000000 0.292402 
+Info: 0.232079 0.000000 -0.000000 
+Info:-0.000000 0.232079 -0.000000 
+Info:-0.000000 -0.000000 0.232079 
 Info: Duplicating 4 particles into 4 real particles and 1996 ghost for group with 4 elements and 124 tilings. Each cell has 16 particles.
 Info: Computed 12 degrees of freedom
         Step         Time            T           PE           KE            E       Htherm            V
-           0            0  1.63155e+07      19.0551  9.78928e+07  9.78928e+07  9.78928e+07      79.9999
+           0            0      3253.75       164.22      19522.5      19686.7      19686.7      80.0006
 
-Exiting due to high temperature or energy  (T = 2.34589e+41)
+Exiting due to high temperature or energy  (T = 4.58749e+30)
 
 Failed to complete simulation. Ended with code 1
 
-
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-11.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [3.41995, 0.0, 0.0, 0.0, 3.41995, 0.0, 0.0, 0.0, 3.41995], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-11.dat", "group": "sim2d/group-11.json"}
-Info: You are running version fd57 of symd
+
{"steps": 1000, "n_particles": 4, "time_step": 0.005, "seed": 435423, "anderson_nu": 100, "langevin_gamma": 10, "bussi_taut": 0.5, "thermostat_seed": 54344, "rcut": 10, "skin": 0.6000000000000001, "temperature": 0.01, "pressure": null, "box_update_period": 0, "start_temperature": 0.5, "thermostat": "baoab", "force_type": "lj", "final_positions": "sim2d/group-15.dat", "cell_log_file": "sim2d/cell_log_file.dat", "print_period": 300.0, "cell": [5.42884, 0.0, 0.0, 0.0, 5.42884, 0.0, 0.0, 0.0, 5.42884], "lj_epsilon": 1, "lj_sigma": 1.0, "n_images": 2, "start_positions": "sim2d/group-15.dat", "group": "sim2d/group-15.json"}
+Info: You are running version a1d4 of symd
 Assuming you'll pass parameters via stdin. Waiting...
 Warning: assuming default value for position_log_period = 0
 Warning: assuming default value for velocity_log_period = 0
 Warning: assuming default value for force_log_period = 0
 Warning: Setting masses to 1.0
-Info: Loaded group group-11 with 4 particles and 4 members
+Info: Loaded group group-15 with 4 particles and 8 members
 Info: Unormed vectors (column wise):
-Info: 3.419950 0.000000 0.000000 
-Info: 0.000000 3.419950 0.000000 
-Info: 0.000000 0.000000 3.419950 
+Info: 5.428840 0.000000 0.000000 
+Info: 0.000000 5.428840 0.000000 
+Info: 0.000000 0.000000 5.428840 
 Info: Projected vectors:
-Info: 3.419950 0.000000 0.000000 
-Info: 0.000000 6.839900 0.000000 
-Info: 0.000000 0.000000 3.419950 
+Info: 5.428840 0.000000 0.000000 
+Info: 0.000000 5.428840 0.000000 
+Info: 0.000000 0.000000 5.428840 
 Info: Inverse Projected vectors:
-Info: 0.292402 0.000000 -0.000000 
-Info:-0.000000 0.146201 -0.000000 
-Info:-0.000000 -0.000000 0.292402 
-Info: Duplicating 4 particles into 4 real particles and 1996 ghost for group with 4 elements and 124 tilings. Each cell has 16 particles.
+Info: 0.184201 0.000000 -0.000000 
+Info:-0.000000 0.184201 -0.000000 
+Info:-0.000000 -0.000000 0.184201 
+Info: Duplicating 4 particles into 4 real particles and 3996 ghost for group with 8 elements and 124 tilings. Each cell has 32 particles.
 Info: Computed 12 degrees of freedom
         Step         Time            T           PE           KE            E       Htherm            V
-           0            0       329900      14972.7   1.9794e+06  1.99437e+06  1.99437e+06      79.9999
+           0            0  2.04576e+18      85.5033  1.22745e+19  1.22745e+19  1.22745e+19          160
+         300          1.5  6.16738e+18      221.694  3.70043e+19  3.70043e+19  3.70043e+19          160
 
-Exiting due to high temperature or energy  (T = 4.1176e+40)
+Exiting due to high temperature or energy  (T = 5.81629e+26)
 
 Failed to complete simulation. Ended with code 1
 
diff --git a/Tutorial.html b/Tutorial.html index 580fcf8..d6e145f 100644 --- a/Tutorial.html +++ b/Tutorial.html @@ -102,12 +102,6 @@

Python Tutorial -
/opt/hostedtoolcache/Python/3.8.14/x64/lib/python3.8/site-packages/symd/groups.py:442: VisibleDeprecationWarning: Creating an ndarray from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray.
-  "Trigonal": np.array(  # cubic, plus use b_y as shear
-
-
-

A group

@@ -328,8 +322,8 @@

Bravais Lattice
This lattice is Square
-[[2.13484562 0.        ]
- [0.         2.13484562]]
+[[2.11479269 0.        ]
+ [0.         2.11479269]]
 

@@ -351,11 +345,9 @@

Bravais Lattice -
The volume of my cell is 4.5575658136274395
+
The volume of my cell is 4.472348120781142
 If I have 8 particles in asymmetric unit, there will be 64 in the unit cell
-
-
-
If I want to have a number density of 0.6 with 8 particles,
+If I want to have a number density of 0.6 with 8 particles,
 my cell should be [5.163977476386405, 0.0, 0.0, 5.163977476386405]
 
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